tert-butyl N-(4-amino-1-methyl-2-oxo-5-phenylmethoxypyrimido[4,5-d]pyrimidin-7-yl)-N-(4-iodophenyl)carbamate

C25H25IN6O4 — CID 24788081

IUPACtert-butyl N-(4-amino-1-methyl-2-oxo-5-phenylmethoxypyrimido[4,5-d]pyrimidin-7-yl)-N-(4-iodophenyl)carbamate
SMILESCn1c(=O)nc(N)c2c(OCc3ccccc3)nc(N(C(=O)OC(C)(C)C)c3ccc(I)cc3)nc21
InChIInChI=1S/C25H25IN6O4/c1-25(2,3)36-24(34)32(17-12-10-16(26)11-13-17)22-29-20-18(19(27)28-23(33)31(20)4)21(30-22)35-14-15-8-6-5-7-9-15/h5-13H,14H2,1-4H3,(H2,27,28,33)
InChIKeyJBQIHGYYBKLJNS-UHFFFAOYSA-N
MW600.42 g/mol
LogP4.56
Rot. Bonds5

About tert-butyl N-(4-amino-1-methyl-2-oxo-5-phenylmethoxypyrimido[4,5-d]pyrimidin-7-yl)-N-(4-iodophenyl)carbamate

tert-butyl N-(4-amino-1-methyl-2-oxo-5-phenylmethoxypyrimido[4,5-d]pyrimidin-7-yl)-N-(4-iodophenyl)carbamate (PubChem CID 24788081) has the molecular formula C25H25IN6O4 and a molecular weight of 600.42 g/mol. Its IUPAC name is tert-butyl N-(4-amino-1-methyl-2-oxo-5-phenylmethoxypyrimido[4,5-d]pyrimidin-7-yl)-N-(4-iodophenyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(4-amino-1-methyl-2-oxo-5-phenylmethoxypyrimido[4,5-d]pyrimidin-7-yl)-N-(4-iodophenyl)carbamate
PubChem CID24788081
Molecular FormulaC25H25IN6O4
Molecular Weight600.42 g/mol
Exact Mass600.10
IUPAC Nametert-butyl N-(4-amino-1-methyl-2-oxo-5-phenylmethoxypyrimido[4,5-d]pyrimidin-7-yl)-N-(4-iodophenyl)carbamate
SMILESCn1c(=O)nc(N)c2c(OCc3ccccc3)nc(N(C(=O)OC(C)(C)C)c3ccc(I)cc3)nc21
InChIInChI=1S/C25H25IN6O4/c1-25(2,3)36-24(34)32(17-12-10-16(26)11-13-17)22-29-20-18(19(27)28-23(33)31(20)4)21(30-22)35-14-15-8-6-5-7-9-15/h5-13H,14H2,1-4H3,(H2,27,28,33)
InChIKeyJBQIHGYYBKLJNS-UHFFFAOYSA-N
XLogP4.56
TPSA125.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.42
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-methyl-2-oxo-5-phenylmethoxypyrimido[4,5-d]pyrimidin-7-yl]-N-(4-naphthalen-1-ylphenyl)carbamate
CID 24786298
2-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-phenylmethoxypurin-9-yl]acetic acid
CID 24879829
tert-butyl N-[5-cyano-4-(4-iodoanilino)-6-phenylmethoxypyrimidin-2-yl]-N-methylcarbamate
CID 24787209
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
benzyl 2-[2,6-bis[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate
CID 56950896
2-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-1-phenylpropan-2-yl]amino]acetic acid
CID 57126897
tert-butyl N-[[5-(phenylmethoxycarbonylamino)-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]methyl]-N-propan-2-ylcarbamate
CID 156721597
tert-butyl N-[(2R)-2-amino-3-phenylpropanoyl]-N-[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-4-yl]phenyl]carbamate
CID 69081061
benzyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 22623801
tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylmethoxyethyl)amino]ethyl]-N-(2-phenylmethoxyethyl)carbamate
CID 140972219
1-(4-tert-butylphenyl)-3-(2-phenylmethoxy-3-pyridinyl)urea
CID 11509064
benzyl 2-[(2-methylpropan-2-yl)oxycarbonyl-propanoylamino]acetate
CID 163815010

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-amino-1-methyl-2-oxo-5-phenylmethoxypyrimido[4,5-d]pyrimidin-7-yl)-N-(4-iodophenyl)carbamate?
The IUPAC name of tert-butyl N-(4-amino-1-methyl-2-oxo-5-phenylmethoxypyrimido[4,5-d]pyrimidin-7-yl)-N-(4-iodophenyl)carbamate (CID 24788081) is tert-butyl N-(4-amino-1-methyl-2-oxo-5-phenylmethoxypyrimido[4,5-d]pyrimidin-7-yl)-N-(4-iodophenyl)carbamate.
What is the SMILES notation for tert-butyl N-(4-amino-1-methyl-2-oxo-5-phenylmethoxypyrimido[4,5-d]pyrimidin-7-yl)-N-(4-iodophenyl)carbamate?
The canonical SMILES for tert-butyl N-(4-amino-1-methyl-2-oxo-5-phenylmethoxypyrimido[4,5-d]pyrimidin-7-yl)-N-(4-iodophenyl)carbamate is Cn1c(=O)nc(N)c2c(OCc3ccccc3)nc(N(C(=O)OC(C)(C)C)c3ccc(I)cc3)nc21.
What is the InChIKey of tert-butyl N-(4-amino-1-methyl-2-oxo-5-phenylmethoxypyrimido[4,5-d]pyrimidin-7-yl)-N-(4-iodophenyl)carbamate?
The InChIKey is JBQIHGYYBKLJNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25IN6O4/c1-25(2,3)36-24(34)32(17-12-10-16(26)11-13-17)22-29-20-18(19(27)28-23(33)31(20)4)21(30-22)35-14-15-8-6-5-7-9-15/h5-13H,14H2,1-4H3,(H2,27,28,33).
What are the key properties of tert-butyl N-(4-amino-1-methyl-2-oxo-5-phenylmethoxypyrimido[4,5-d]pyrimidin-7-yl)-N-(4-iodophenyl)carbamate?
tert-butyl N-(4-amino-1-methyl-2-oxo-5-phenylmethoxypyrimido[4,5-d]pyrimidin-7-yl)-N-(4-iodophenyl)carbamate has a molecular weight of 600.42 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-amino-1-methyl-2-oxo-5-phenylmethoxypyrimido[4,5-d]pyrimidin-7-yl)-N-(4-iodophenyl)carbamate is sourced from PubChem (CID 24788081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).