4-[[(1S)-1-(5-chloro-3-cyclohexa-1,3-dien-1-yl-4-oxoquinazolin-2-yl)ethyl]amino]-8-[(4-methoxyphenyl)methyl]-6-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one

C31H30ClN7O3 — CID 134446038

IUPAC4-[[(1S)-1-(5-chloro-3-cyclohexa-1,3-dien-1-yl-4-oxoquinazolin-2-yl)ethyl]amino]-8-[(4-methoxyphenyl)methyl]-6-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one
SMILESCOc1ccc(CN2CN(C)C(=O)c3c(N[C@@H](C)c4nc5cccc(Cl)c5c(=O)n4C4=CC=CCC4)ncnc32)cc1
InChIInChI=1S/C31H30ClN7O3/c1-19(28-36-24-11-7-10-23(32)25(24)31(41)39(28)21-8-5-4-6-9-21)35-27-26-29(34-17-33-27)38(18-37(2)30(26)40)16-20-12-14-22(42-3)15-13-20/h4-5,7-8,10-15,17,19H,6,9,16,18H2,1-3H3,(H,33,34,35)/t19-/m0/s1
InChIKeyPPRFSBUVYVKQCJ-IBGZPJMESA-N
MW584.08 g/mol
LogP5.26
Rot. Bonds7

About 4-[[(1S)-1-(5-chloro-3-cyclohexa-1,3-dien-1-yl-4-oxoquinazolin-2-yl)ethyl]amino]-8-[(4-methoxyphenyl)methyl]-6-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one

4-[[(1S)-1-(5-chloro-3-cyclohexa-1,3-dien-1-yl-4-oxoquinazolin-2-yl)ethyl]amino]-8-[(4-methoxyphenyl)methyl]-6-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one (PubChem CID 134446038) has the molecular formula C31H30ClN7O3 and a molecular weight of 584.08 g/mol. Its IUPAC name is 4-[[(1S)-1-(5-chloro-3-cyclohexa-1,3-dien-1-yl-4-oxoquinazolin-2-yl)ethyl]amino]-8-[(4-methoxyphenyl)methyl]-6-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one.

Molecular Properties

Compound Name4-[[(1S)-1-(5-chloro-3-cyclohexa-1,3-dien-1-yl-4-oxoquinazolin-2-yl)ethyl]amino]-8-[(4-methoxyphenyl)methyl]-6-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one
PubChem CID134446038
Molecular FormulaC31H30ClN7O3
Molecular Weight584.08 g/mol
Exact Mass583.21
IUPAC Name4-[[(1S)-1-(5-chloro-3-cyclohexa-1,3-dien-1-yl-4-oxoquinazolin-2-yl)ethyl]amino]-8-[(4-methoxyphenyl)methyl]-6-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one
SMILESCOc1ccc(CN2CN(C)C(=O)c3c(N[C@@H](C)c4nc5cccc(Cl)c5c(=O)n4C4=CC=CCC4)ncnc32)cc1
InChIInChI=1S/C31H30ClN7O3/c1-19(28-36-24-11-7-10-23(32)25(24)31(41)39(28)21-8-5-4-6-9-21)35-27-26-29(34-17-33-27)38(18-37(2)30(26)40)16-20-12-14-22(42-3)15-13-20/h4-5,7-8,10-15,17,19H,6,9,16,18H2,1-3H3,(H,33,34,35)/t19-/m0/s1
InChIKeyPPRFSBUVYVKQCJ-IBGZPJMESA-N
XLogP5.26
TPSA105.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.08
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-[[(1S)-1-(5-chloro-3-cyclohexa-1,3-dien-1-yl-4-oxoquinazolin-2-yl)ethyl]amino]-8-[(4-methoxyphenyl)methyl]-6-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-1-(5-chloro-3-cyclohexa-1,3-dien-1-yl-4-oxoquinazolin-2-yl)ethyl]amino]-8-[(4-methoxyphenyl)methyl]-6-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one?
The IUPAC name of 4-[[(1S)-1-(5-chloro-3-cyclohexa-1,3-dien-1-yl-4-oxoquinazolin-2-yl)ethyl]amino]-8-[(4-methoxyphenyl)methyl]-6-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one (CID 134446038) is 4-[[(1S)-1-(5-chloro-3-cyclohexa-1,3-dien-1-yl-4-oxoquinazolin-2-yl)ethyl]amino]-8-[(4-methoxyphenyl)methyl]-6-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one.
What is the SMILES notation for 4-[[(1S)-1-(5-chloro-3-cyclohexa-1,3-dien-1-yl-4-oxoquinazolin-2-yl)ethyl]amino]-8-[(4-methoxyphenyl)methyl]-6-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one?
The canonical SMILES for 4-[[(1S)-1-(5-chloro-3-cyclohexa-1,3-dien-1-yl-4-oxoquinazolin-2-yl)ethyl]amino]-8-[(4-methoxyphenyl)methyl]-6-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one is COc1ccc(CN2CN(C)C(=O)c3c(N[C@@H](C)c4nc5cccc(Cl)c5c(=O)n4C4=CC=CCC4)ncnc32)cc1.
What is the InChIKey of 4-[[(1S)-1-(5-chloro-3-cyclohexa-1,3-dien-1-yl-4-oxoquinazolin-2-yl)ethyl]amino]-8-[(4-methoxyphenyl)methyl]-6-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one?
The InChIKey is PPRFSBUVYVKQCJ-IBGZPJMESA-N. The full InChI is InChI=1S/C31H30ClN7O3/c1-19(28-36-24-11-7-10-23(32)25(24)31(41)39(28)21-8-5-4-6-9-21)35-27-26-29(34-17-33-27)38(18-37(2)30(26)40)16-20-12-14-22(42-3)15-13-20/h4-5,7-8,10-15,17,19H,6,9,16,18H2,1-3H3,(H,33,34,35)/t19-/m0/s1.
What are the key properties of 4-[[(1S)-1-(5-chloro-3-cyclohexa-1,3-dien-1-yl-4-oxoquinazolin-2-yl)ethyl]amino]-8-[(4-methoxyphenyl)methyl]-6-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one?
4-[[(1S)-1-(5-chloro-3-cyclohexa-1,3-dien-1-yl-4-oxoquinazolin-2-yl)ethyl]amino]-8-[(4-methoxyphenyl)methyl]-6-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one has a molecular weight of 584.08 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-1-(5-chloro-3-cyclohexa-1,3-dien-1-yl-4-oxoquinazolin-2-yl)ethyl]amino]-8-[(4-methoxyphenyl)methyl]-6-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one is sourced from PubChem (CID 134446038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).