7-(3,4-dimethoxyanilino)-1-(4-hydroxycyclohexyl)-3-(4-methoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one

C27H31N5O5 — CID 11283519

IUPAC7-(3,4-dimethoxyanilino)-1-(4-hydroxycyclohexyl)-3-(4-methoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCOc1ccc(N2Cc3cnc(Nc4ccc(OC)c(OC)c4)nc3N(C3CCC(O)CC3)C2=O)cc1
InChIInChI=1S/C27H31N5O5/c1-35-22-11-7-19(8-12-22)31-16-17-15-28-26(29-18-4-13-23(36-2)24(14-18)37-3)30-25(17)32(27(31)34)20-5-9-21(33)10-6-20/h4,7-8,11-15,20-21,33H,5-6,9-10,16H2,1-3H3,(H,28,29,30)
InChIKeyWMBRBVQREYECMA-UHFFFAOYSA-N
MW505.58 g/mol
LogP4.50
Rot. Bonds7

About 7-(3,4-dimethoxyanilino)-1-(4-hydroxycyclohexyl)-3-(4-methoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one

7-(3,4-dimethoxyanilino)-1-(4-hydroxycyclohexyl)-3-(4-methoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 11283519) has the molecular formula C27H31N5O5 and a molecular weight of 505.58 g/mol. Its IUPAC name is 7-(3,4-dimethoxyanilino)-1-(4-hydroxycyclohexyl)-3-(4-methoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

Compound Name7-(3,4-dimethoxyanilino)-1-(4-hydroxycyclohexyl)-3-(4-methoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one
PubChem CID11283519
Molecular FormulaC27H31N5O5
Molecular Weight505.58 g/mol
Exact Mass505.23
IUPAC Name7-(3,4-dimethoxyanilino)-1-(4-hydroxycyclohexyl)-3-(4-methoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCOc1ccc(N2Cc3cnc(Nc4ccc(OC)c(OC)c4)nc3N(C3CCC(O)CC3)C2=O)cc1
InChIInChI=1S/C27H31N5O5/c1-35-22-11-7-19(8-12-22)31-16-17-15-28-26(29-18-4-13-23(36-2)24(14-18)37-3)30-25(17)32(27(31)34)20-5-9-21(33)10-6-20/h4,7-8,11-15,20-21,33H,5-6,9-10,16H2,1-3H3,(H,28,29,30)
InChIKeyWMBRBVQREYECMA-UHFFFAOYSA-N
XLogP4.50
TPSA109.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.58
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-(3,4-dimethoxyanilino)-1-(4-hydroxycyclohexyl)-3-(4-methoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one?
The IUPAC name of 7-(3,4-dimethoxyanilino)-1-(4-hydroxycyclohexyl)-3-(4-methoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 11283519) is 7-(3,4-dimethoxyanilino)-1-(4-hydroxycyclohexyl)-3-(4-methoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one.
What is the SMILES notation for 7-(3,4-dimethoxyanilino)-1-(4-hydroxycyclohexyl)-3-(4-methoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one?
The canonical SMILES for 7-(3,4-dimethoxyanilino)-1-(4-hydroxycyclohexyl)-3-(4-methoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one is COc1ccc(N2Cc3cnc(Nc4ccc(OC)c(OC)c4)nc3N(C3CCC(O)CC3)C2=O)cc1.
What is the InChIKey of 7-(3,4-dimethoxyanilino)-1-(4-hydroxycyclohexyl)-3-(4-methoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one?
The InChIKey is WMBRBVQREYECMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O5/c1-35-22-11-7-19(8-12-22)31-16-17-15-28-26(29-18-4-13-23(36-2)24(14-18)37-3)30-25(17)32(27(31)34)20-5-9-21(33)10-6-20/h4,7-8,11-15,20-21,33H,5-6,9-10,16H2,1-3H3,(H,28,29,30).
What are the key properties of 7-(3,4-dimethoxyanilino)-1-(4-hydroxycyclohexyl)-3-(4-methoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one?
7-(3,4-dimethoxyanilino)-1-(4-hydroxycyclohexyl)-3-(4-methoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 505.58 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,4-dimethoxyanilino)-1-(4-hydroxycyclohexyl)-3-(4-methoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 11283519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).