3-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-1-cyclopentyl-7-[(4-hydroxycyclohexyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one

C25H31ClFN5O4 — CID 18444911

IUPAC3-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-1-cyclopentyl-7-[(4-hydroxycyclohexyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCOc1cc(OC)c(Cl)c(N2Cc3cnc(NC4CCC(O)CC4)nc3N(C3CCCC3)C2=O)c1F
InChIInChI=1S/C25H31ClFN5O4/c1-35-18-11-19(36-2)21(27)22(20(18)26)31-13-14-12-28-24(29-15-7-9-17(33)10-8-15)30-23(14)32(25(31)34)16-5-3-4-6-16/h11-12,15-17,33H,3-10,13H2,1-2H3,(H,28,29,30)
InChIKeyRNYBHWKBEASGPE-UHFFFAOYSA-N
MW520.01 g/mol
LogP4.89
Rot. Bonds6

About 3-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-1-cyclopentyl-7-[(4-hydroxycyclohexyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one

3-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-1-cyclopentyl-7-[(4-hydroxycyclohexyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 18444911) has the molecular formula C25H31ClFN5O4 and a molecular weight of 520.01 g/mol. Its IUPAC name is 3-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-1-cyclopentyl-7-[(4-hydroxycyclohexyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

Compound Name3-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-1-cyclopentyl-7-[(4-hydroxycyclohexyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one
PubChem CID18444911
Molecular FormulaC25H31ClFN5O4
Molecular Weight520.01 g/mol
Exact Mass519.20
IUPAC Name3-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-1-cyclopentyl-7-[(4-hydroxycyclohexyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCOc1cc(OC)c(Cl)c(N2Cc3cnc(NC4CCC(O)CC4)nc3N(C3CCCC3)C2=O)c1F
InChIInChI=1S/C25H31ClFN5O4/c1-35-18-11-19(36-2)21(27)22(20(18)26)31-13-14-12-28-24(29-15-7-9-17(33)10-8-15)30-23(14)32(25(31)34)16-5-3-4-6-16/h11-12,15-17,33H,3-10,13H2,1-2H3,(H,28,29,30)
InChIKeyRNYBHWKBEASGPE-UHFFFAOYSA-N
XLogP4.89
TPSA100.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.01
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-1-cyclopentyl-7-[(4-hydroxycyclohexyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one?
The IUPAC name of 3-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-1-cyclopentyl-7-[(4-hydroxycyclohexyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 18444911) is 3-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-1-cyclopentyl-7-[(4-hydroxycyclohexyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one.
What is the SMILES notation for 3-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-1-cyclopentyl-7-[(4-hydroxycyclohexyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one?
The canonical SMILES for 3-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-1-cyclopentyl-7-[(4-hydroxycyclohexyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one is COc1cc(OC)c(Cl)c(N2Cc3cnc(NC4CCC(O)CC4)nc3N(C3CCCC3)C2=O)c1F.
What is the InChIKey of 3-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-1-cyclopentyl-7-[(4-hydroxycyclohexyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one?
The InChIKey is RNYBHWKBEASGPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClFN5O4/c1-35-18-11-19(36-2)21(27)22(20(18)26)31-13-14-12-28-24(29-15-7-9-17(33)10-8-15)30-23(14)32(25(31)34)16-5-3-4-6-16/h11-12,15-17,33H,3-10,13H2,1-2H3,(H,28,29,30).
What are the key properties of 3-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-1-cyclopentyl-7-[(4-hydroxycyclohexyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one?
3-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-1-cyclopentyl-7-[(4-hydroxycyclohexyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 520.01 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-1-cyclopentyl-7-[(4-hydroxycyclohexyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 18444911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).