ethyl 4-[4-amino-7-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimido[4,5-d]pyrimidin-1-yl]butanoate

C22H32N6O7 — CID 72722987

IUPACethyl 4-[4-amino-7-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimido[4,5-d]pyrimidin-1-yl]butanoate
SMILESCCOC(=O)CCCn1c(=O)nc(N)c2cnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc21
InChIInChI=1S/C22H32N6O7/c1-8-33-14(29)10-9-11-27-16-13(15(23)25-18(27)30)12-24-17(26-16)28(19(31)34-21(2,3)4)20(32)35-22(5,6)7/h12H,8-11H2,1-7H3,(H2,23,25,30)
InChIKeyUCGIRIZURHMFEE-UHFFFAOYSA-N
MW492.53 g/mol
LogP2.79
Rot. Bonds6

About ethyl 4-[4-amino-7-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimido[4,5-d]pyrimidin-1-yl]butanoate

ethyl 4-[4-amino-7-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimido[4,5-d]pyrimidin-1-yl]butanoate (PubChem CID 72722987) has the molecular formula C22H32N6O7 and a molecular weight of 492.53 g/mol. Its IUPAC name is ethyl 4-[4-amino-7-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimido[4,5-d]pyrimidin-1-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[4-amino-7-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimido[4,5-d]pyrimidin-1-yl]butanoate
PubChem CID72722987
Molecular FormulaC22H32N6O7
Molecular Weight492.53 g/mol
Exact Mass492.23
IUPAC Nameethyl 4-[4-amino-7-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimido[4,5-d]pyrimidin-1-yl]butanoate
SMILESCCOC(=O)CCCn1c(=O)nc(N)c2cnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc21
InChIInChI=1S/C22H32N6O7/c1-8-33-14(29)10-9-11-27-16-13(15(23)25-18(27)30)12-24-17(26-16)28(19(31)34-21(2,3)4)20(32)35-22(5,6)7/h12H,8-11H2,1-7H3,(H2,23,25,30)
InChIKeyUCGIRIZURHMFEE-UHFFFAOYSA-N
XLogP2.79
TPSA168.83 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.53
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-amino-7-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimido[4,5-d]pyrimidin-1-yl]butanoate?
The IUPAC name of ethyl 4-[4-amino-7-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimido[4,5-d]pyrimidin-1-yl]butanoate (CID 72722987) is ethyl 4-[4-amino-7-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimido[4,5-d]pyrimidin-1-yl]butanoate.
What is the SMILES notation for ethyl 4-[4-amino-7-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimido[4,5-d]pyrimidin-1-yl]butanoate?
The canonical SMILES for ethyl 4-[4-amino-7-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimido[4,5-d]pyrimidin-1-yl]butanoate is CCOC(=O)CCCn1c(=O)nc(N)c2cnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc21.
What is the InChIKey of ethyl 4-[4-amino-7-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimido[4,5-d]pyrimidin-1-yl]butanoate?
The InChIKey is UCGIRIZURHMFEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O7/c1-8-33-14(29)10-9-11-27-16-13(15(23)25-18(27)30)12-24-17(26-16)28(19(31)34-21(2,3)4)20(32)35-22(5,6)7/h12H,8-11H2,1-7H3,(H2,23,25,30).
What are the key properties of ethyl 4-[4-amino-7-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimido[4,5-d]pyrimidin-1-yl]butanoate?
ethyl 4-[4-amino-7-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimido[4,5-d]pyrimidin-1-yl]butanoate has a molecular weight of 492.53 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-amino-7-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimido[4,5-d]pyrimidin-1-yl]butanoate is sourced from PubChem (CID 72722987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).