methyl N-[3-(4-methoxyphenyl)-2-oxo-1-phenyl-4H-pyrimido[4,5-d]pyrimidin-7-yl]-N-phenylcarbamate

C27H23N5O4 — CID 69189263

IUPACmethyl N-[3-(4-methoxyphenyl)-2-oxo-1-phenyl-4H-pyrimido[4,5-d]pyrimidin-7-yl]-N-phenylcarbamate
SMILESCOC(=O)N(c1ccccc1)c1ncc2c(n1)N(c1ccccc1)C(=O)N(c1ccc(OC)cc1)C2
InChIInChI=1S/C27H23N5O4/c1-35-23-15-13-20(14-16-23)30-18-19-17-28-25(32(27(34)36-2)22-11-7-4-8-12-22)29-24(19)31(26(30)33)21-9-5-3-6-10-21/h3-17H,18H2,1-2H3
InChIKeyZZNBLGFUDBIWHO-UHFFFAOYSA-N
MW481.51 g/mol
LogP5.67
Rot. Bonds5

About methyl N-[3-(4-methoxyphenyl)-2-oxo-1-phenyl-4H-pyrimido[4,5-d]pyrimidin-7-yl]-N-phenylcarbamate

methyl N-[3-(4-methoxyphenyl)-2-oxo-1-phenyl-4H-pyrimido[4,5-d]pyrimidin-7-yl]-N-phenylcarbamate (PubChem CID 69189263) has the molecular formula C27H23N5O4 and a molecular weight of 481.51 g/mol. Its IUPAC name is methyl N-[3-(4-methoxyphenyl)-2-oxo-1-phenyl-4H-pyrimido[4,5-d]pyrimidin-7-yl]-N-phenylcarbamate.

Molecular Properties

Compound Namemethyl N-[3-(4-methoxyphenyl)-2-oxo-1-phenyl-4H-pyrimido[4,5-d]pyrimidin-7-yl]-N-phenylcarbamate
PubChem CID69189263
Molecular FormulaC27H23N5O4
Molecular Weight481.51 g/mol
Exact Mass481.18
IUPAC Namemethyl N-[3-(4-methoxyphenyl)-2-oxo-1-phenyl-4H-pyrimido[4,5-d]pyrimidin-7-yl]-N-phenylcarbamate
SMILESCOC(=O)N(c1ccccc1)c1ncc2c(n1)N(c1ccccc1)C(=O)N(c1ccc(OC)cc1)C2
InChIInChI=1S/C27H23N5O4/c1-35-23-15-13-20(14-16-23)30-18-19-17-28-25(32(27(34)36-2)22-11-7-4-8-12-22)29-24(19)31(26(30)33)21-9-5-3-6-10-21/h3-17H,18H2,1-2H3
InChIKeyZZNBLGFUDBIWHO-UHFFFAOYSA-N
XLogP5.67
TPSA88.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.51
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl N-[3-(4-methoxyphenyl)-2-oxo-1-phenyl-4H-pyrimido[4,5-d]pyrimidin-7-yl]-N-phenylcarbamate?
The IUPAC name of methyl N-[3-(4-methoxyphenyl)-2-oxo-1-phenyl-4H-pyrimido[4,5-d]pyrimidin-7-yl]-N-phenylcarbamate (CID 69189263) is methyl N-[3-(4-methoxyphenyl)-2-oxo-1-phenyl-4H-pyrimido[4,5-d]pyrimidin-7-yl]-N-phenylcarbamate.
What is the SMILES notation for methyl N-[3-(4-methoxyphenyl)-2-oxo-1-phenyl-4H-pyrimido[4,5-d]pyrimidin-7-yl]-N-phenylcarbamate?
The canonical SMILES for methyl N-[3-(4-methoxyphenyl)-2-oxo-1-phenyl-4H-pyrimido[4,5-d]pyrimidin-7-yl]-N-phenylcarbamate is COC(=O)N(c1ccccc1)c1ncc2c(n1)N(c1ccccc1)C(=O)N(c1ccc(OC)cc1)C2.
What is the InChIKey of methyl N-[3-(4-methoxyphenyl)-2-oxo-1-phenyl-4H-pyrimido[4,5-d]pyrimidin-7-yl]-N-phenylcarbamate?
The InChIKey is ZZNBLGFUDBIWHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O4/c1-35-23-15-13-20(14-16-23)30-18-19-17-28-25(32(27(34)36-2)22-11-7-4-8-12-22)29-24(19)31(26(30)33)21-9-5-3-6-10-21/h3-17H,18H2,1-2H3.
What are the key properties of methyl N-[3-(4-methoxyphenyl)-2-oxo-1-phenyl-4H-pyrimido[4,5-d]pyrimidin-7-yl]-N-phenylcarbamate?
methyl N-[3-(4-methoxyphenyl)-2-oxo-1-phenyl-4H-pyrimido[4,5-d]pyrimidin-7-yl]-N-phenylcarbamate has a molecular weight of 481.51 g/mol, XLogP of 5.67, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-(4-methoxyphenyl)-2-oxo-1-phenyl-4H-pyrimido[4,5-d]pyrimidin-7-yl]-N-phenylcarbamate is sourced from PubChem (CID 69189263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).