2-[2-[4-amino-7-(methylamino)-2,5-dioxo-6H-pyrimido[4,5-d]pyrimidin-1-yl]ethylamino]acetic acid;tert-butyl 2-aminoacetate;tert-butyl 2-[2-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxo-5-phenylmethoxypyrimido[4,5-d]pyrimidin-1-yl]ethylamino]acetate;tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxo-1-(2-oxoethyl)-5-phenylmethoxypyrimido[4,5-d]pyrimidin-7-yl]-N-methylcarbamate;methane;hydrochloride

C90H142ClN21O25 — CID 164982867

About 2-[2-[4-amino-7-(methylamino)-2,5-dioxo-6H-pyrimido[4,5-d]pyrimidin-1-yl]ethylamino]acetic acid;tert-butyl 2-aminoacetate;tert-butyl 2-[2-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxo-5-phenylmethoxypyrimido[4,5-d]pyrimidin-1-yl]ethylamino]acetate;tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxo-1-(2-oxoethyl)-5-phenylmethoxypyrimido[4,5-d]pyrimidin-7-yl]-N-methylcarbamate;methane;hydrochloride

2-[2-[4-amino-7-(methylamino)-2,5-dioxo-6H-pyrimido[4,5-d]pyrimidin-1-yl]ethylamino]acetic acid;tert-butyl 2-aminoacetate;tert-butyl 2-[2-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxo-5-phenylmethoxypyrimido[4,5-d]pyrimidin-1-yl]ethylamino]acetate;tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxo-1-(2-oxoethyl)-5-phenylmethoxypyrimido[4,5-d]pyrimidin-7-yl]-N-methylcarbamate;methane;hydrochloride (PubChem CID 164982867) has the molecular formula C90H142ClN21O25 and a molecular weight of 1953.70 g/mol. Its IUPAC name is 2-[2-[4-amino-7-(methylamino)-2,5-dioxo-6H-pyrimido[4,5-d]pyrimidin-1-yl]ethylamino]acetic acid;tert-butyl 2-aminoacetate;tert-butyl 2-[2-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxo-5-phenylmethoxypyrimido[4,5-d]pyrimidin-1-yl]ethylamino]acetate;tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxo-1-(2-oxoethyl)-5-phenylmethoxypyrimido[4,5-d]pyrimidin-7-yl]-N-methylcarbamate;methane;hydrochloride.

Molecular Properties

• Compound Name: 2-[2-[4-amino-7-(methylamino)-2,5-dioxo-6H-pyrimido[4,5-d]pyrimidin-1-yl]ethylamino]acetic acid;tert-butyl 2-aminoacetate;tert-butyl 2-[2-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxo-5-phenylmethoxypyrimido[4,5-d]pyrimidin-1-yl]ethylamino]acetate;tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxo-1-(2-oxoethyl)-5-phenylmethoxypyrimido[4,5-d]pyrimidin-7-yl]-N-methylcarbamate;methane;hydrochloride
• PubChem CID: 164982867
• Molecular Formula: C90H142ClN21O25
• Molecular Weight: 1953.70 g/mol
• Exact Mass: 1952.02
• IUPAC Name: 2-[2-[4-amino-7-(methylamino)-2,5-dioxo-6H-pyrimido[4,5-d]pyrimidin-1-yl]ethylamino]acetic acid;tert-butyl 2-aminoacetate;tert-butyl 2-[2-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxo-5-phenylmethoxypyrimido[4,5-d]pyrimidin-1-yl]ethylamino]acetate;tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxo-1-(2-oxoethyl)-5-phenylmethoxypyrimido[4,5-d]pyrimidin-7-yl]-N-methylcarbamate;methane;hydrochloride
• SMILES: C.C.C.C.C.CC(C)(C)OC(=O)CN.CN(C(=O)OC(C)(C)C)c1nc(OCc2ccccc2)c2c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc(=O)n(CC=O)c2n1.CN(C(=O)OC(C)(C)C)c1nc(OCc2ccccc2)c2c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc(=O)n(CCNCC(=O)OC(C)(C)C)c2n1.CNc1nc2c(c(N)nc(=O)n2CCNCC(=O)O)c(=O)[nH]1.Cl
• InChI: InChI=1S/C37H53N7O10.C31H40N6O9.C11H15N7O4.C6H13NO2.5CH4.ClH/c1-34(2,3)51-24(45)21-38-19-20-43-26-25(27(40-30(43)46)44(32(48)53-36(7,8)9)33(49)54-37(10,11)12)28(50-22-23-17-15-14-16-18-23)41-29(39-26)42(13)31(47)52-35(4,5)6;1-29(2,3)44-26(40)35(10)24-32-21-20(23(34-24)43-18-19-14-12-11-13-15-19)22(33-25(39)36(21)16-17-38)37(27(41)45-30(4,5)6)28(42)46-31(7,8)9;1-13-10-16-8-6(9(21)17-10)7(12)15-11(22)18(8)3-2-14-4-5(19)20;1-6(2,3)9-5(8)4-7;;;;;;/h14-18,38H,19-22H2,1-13H3;11-15,17H,16,18H2,1-10H3;14H,2-4H2,1H3,(H,19,20)(H2,12,15,22)(H2,13,16,17,21);4,7H2,1-3H3;5*1H4;1H
• InChIKey: FUIHFHIZZMVZSP-UHFFFAOYSA-N
• XLogP: 12.42
• TPSA: 586.30 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 40
• Rotatable Bonds: 24
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1953.70
LogP ≤ 5	12.42
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-amino-7-(methylamino)-2,5-dioxo-6H-pyrimido[4,5-d]pyrimidin-1-yl]ethylamino]acetic acid;tert-butyl 2-aminoacetate;tert-butyl 2-[2-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxo-5-phenylmethoxypyrimido[4,5-d]pyrimidin-1-yl]ethylamino]acetate;tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxo-1-(2-oxoethyl)-5-phenylmethoxypyrimido[4,5-d]pyrimidin-7-yl]-N-methylcarbamate;methane;hydrochloride?

The IUPAC name of 2-[2-[4-amino-7-(methylamino)-2,5-dioxo-6H-pyrimido[4,5-d]pyrimidin-1-yl]ethylamino]acetic acid;tert-butyl 2-aminoacetate;tert-butyl 2-[2-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxo-5-phenylmethoxypyrimido[4,5-d]pyrimidin-1-yl]ethylamino]acetate;tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxo-1-(2-oxoethyl)-5-phenylmethoxypyrimido[4,5-d]pyrimidin-7-yl]-N-methylcarbamate;methane;hydrochloride (CID 164982867) is 2-[2-[4-amino-7-(methylamino)-2,5-dioxo-6H-pyrimido[4,5-d]pyrimidin-1-yl]ethylamino]acetic acid;tert-butyl 2-aminoacetate;tert-butyl 2-[2-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxo-5-phenylmethoxypyrimido[4,5-d]pyrimidin-1-yl]ethylamino]acetate;tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxo-1-(2-oxoethyl)-5-phenylmethoxypyrimido[4,5-d]pyrimidin-7-yl]-N-methylcarbamate;methane;hydrochloride.

What is the SMILES notation for 2-[2-[4-amino-7-(methylamino)-2,5-dioxo-6H-pyrimido[4,5-d]pyrimidin-1-yl]ethylamino]acetic acid;tert-butyl 2-aminoacetate;tert-butyl 2-[2-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxo-5-phenylmethoxypyrimido[4,5-d]pyrimidin-1-yl]ethylamino]acetate;tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxo-1-(2-oxoethyl)-5-phenylmethoxypyrimido[4,5-d]pyrimidin-7-yl]-N-methylcarbamate;methane;hydrochloride?

The canonical SMILES for 2-[2-[4-amino-7-(methylamino)-2,5-dioxo-6H-pyrimido[4,5-d]pyrimidin-1-yl]ethylamino]acetic acid;tert-butyl 2-aminoacetate;tert-butyl 2-[2-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxo-5-phenylmethoxypyrimido[4,5-d]pyrimidin-1-yl]ethylamino]acetate;tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxo-1-(2-oxoethyl)-5-phenylmethoxypyrimido[4,5-d]pyrimidin-7-yl]-N-methylcarbamate;methane;hydrochloride is C.C.C.C.C.CC(C)(C)OC(=O)CN.CN(C(=O)OC(C)(C)C)c1nc(OCc2ccccc2)c2c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc(=O)n(CC=O)c2n1.CN(C(=O)OC(C)(C)C)c1nc(OCc2ccccc2)c2c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc(=O)n(CCNCC(=O)OC(C)(C)C)c2n1.CNc1nc2c(c(N)nc(=O)n2CCNCC(=O)O)c(=O)[nH]1.Cl.

What is the InChIKey of 2-[2-[4-amino-7-(methylamino)-2,5-dioxo-6H-pyrimido[4,5-d]pyrimidin-1-yl]ethylamino]acetic acid;tert-butyl 2-aminoacetate;tert-butyl 2-[2-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxo-5-phenylmethoxypyrimido[4,5-d]pyrimidin-1-yl]ethylamino]acetate;tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxo-1-(2-oxoethyl)-5-phenylmethoxypyrimido[4,5-d]pyrimidin-7-yl]-N-methylcarbamate;methane;hydrochloride?

The InChIKey is FUIHFHIZZMVZSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H53N7O10.C31H40N6O9.C11H15N7O4.C6H13NO2.5CH4.ClH/c1-34(2,3)51-24(45)21-38-19-20-43-26-25(27(40-30(43)46)44(32(48)53-36(7,8)9)33(49)54-37(10,11)12)28(50-22-23-17-15-14-16-18-23)41-29(39-26)42(13)31(47)52-35(4,5)6;1-29(2,3)44-26(40)35(10)24-32-21-20(23(34-24)43-18-19-14-12-11-13-15-19)22(33-25(39)36(21)16-17-38)37(27(41)45-30(4,5)6)28(42)46-31(7,8)9;1-13-10-16-8-6(9(21)17-10)7(12)15-11(22)18(8)3-2-14-4-5(19)20;1-6(2,3)9-5(8)4-7;;;;;;/h14-18,38H,19-22H2,1-13H3;11-15,17H,16,18H2,1-10H3;14H,2-4H2,1H3,(H,19,20)(H2,12,15,22)(H2,13,16,17,21);4,7H2,1-3H3;5*1H4;1H.

What are the key properties of 2-[2-[4-amino-7-(methylamino)-2,5-dioxo-6H-pyrimido[4,5-d]pyrimidin-1-yl]ethylamino]acetic acid;tert-butyl 2-aminoacetate;tert-butyl 2-[2-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxo-5-phenylmethoxypyrimido[4,5-d]pyrimidin-1-yl]ethylamino]acetate;tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxo-1-(2-oxoethyl)-5-phenylmethoxypyrimido[4,5-d]pyrimidin-7-yl]-N-methylcarbamate;methane;hydrochloride?

2-[2-[4-amino-7-(methylamino)-2,5-dioxo-6H-pyrimido[4,5-d]pyrimidin-1-yl]ethylamino]acetic acid;tert-butyl 2-aminoacetate;tert-butyl 2-[2-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxo-5-phenylmethoxypyrimido[4,5-d]pyrimidin-1-yl]ethylamino]acetate;tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxo-1-(2-oxoethyl)-5-phenylmethoxypyrimido[4,5-d]pyrimidin-7-yl]-N-methylcarbamate;methane;hydrochloride has a molecular weight of 1953.70 g/mol, XLogP of 12.42, 24 rotatable bonds, 7 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-amino-7-(methylamino)-2,5-dioxo-6H-pyrimido[4,5-d]pyrimidin-1-yl]ethylamino]acetic acid;tert-butyl 2-aminoacetate;tert-butyl 2-[2-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxo-5-phenylmethoxypyrimido[4,5-d]pyrimidin-1-yl]ethylamino]acetate;tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxo-1-(2-oxoethyl)-5-phenylmethoxypyrimido[4,5-d]pyrimidin-7-yl]-N-methylcarbamate;methane;hydrochloride is sourced from PubChem (CID 164982867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).