8-(4-chloro-2-fluorophenyl)-6-[(2S)-2-(2-methoxy-4-pyridinyl)morpholin-4-yl]-3-methyl-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-4-one

C24H19ClF4N6O3 — CID 172612118

IUPAC8-(4-chloro-2-fluorophenyl)-6-[(2S)-2-(2-methoxy-4-pyridinyl)morpholin-4-yl]-3-methyl-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-4-one
SMILESCOc1cc([C@H]2CN(c3nc(-c4ccc(Cl)cc4F)c4nc(C(F)(F)F)n(C)c(=O)c4n3)CCO2)ccn1
InChIInChI=1S/C24H19ClF4N6O3/c1-34-21(36)20-19(31-22(34)24(27,28)29)18(14-4-3-13(25)10-15(14)26)32-23(33-20)35-7-8-38-16(11-35)12-5-6-30-17(9-12)37-2/h3-6,9-10,16H,7-8,11H2,1-2H3/t16-/m1/s1
InChIKeyOWSURKGLWBCDGJ-MRXNPFEDSA-N
MW550.90 g/mol
LogP4.18
Rot. Bonds4

About 8-(4-chloro-2-fluorophenyl)-6-[(2S)-2-(2-methoxy-4-pyridinyl)morpholin-4-yl]-3-methyl-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-4-one

8-(4-chloro-2-fluorophenyl)-6-[(2S)-2-(2-methoxy-4-pyridinyl)morpholin-4-yl]-3-methyl-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-4-one (PubChem CID 172612118) has the molecular formula C24H19ClF4N6O3 and a molecular weight of 550.90 g/mol. Its IUPAC name is 8-(4-chloro-2-fluorophenyl)-6-[(2S)-2-(2-methoxy-4-pyridinyl)morpholin-4-yl]-3-methyl-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name8-(4-chloro-2-fluorophenyl)-6-[(2S)-2-(2-methoxy-4-pyridinyl)morpholin-4-yl]-3-methyl-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-4-one
PubChem CID172612118
Molecular FormulaC24H19ClF4N6O3
Molecular Weight550.90 g/mol
Exact Mass550.11
IUPAC Name8-(4-chloro-2-fluorophenyl)-6-[(2S)-2-(2-methoxy-4-pyridinyl)morpholin-4-yl]-3-methyl-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-4-one
SMILESCOc1cc([C@H]2CN(c3nc(-c4ccc(Cl)cc4F)c4nc(C(F)(F)F)n(C)c(=O)c4n3)CCO2)ccn1
InChIInChI=1S/C24H19ClF4N6O3/c1-34-21(36)20-19(31-22(34)24(27,28)29)18(14-4-3-13(25)10-15(14)26)32-23(33-20)35-7-8-38-16(11-35)12-5-6-30-17(9-12)37-2/h3-6,9-10,16H,7-8,11H2,1-2H3/t16-/m1/s1
InChIKeyOWSURKGLWBCDGJ-MRXNPFEDSA-N
XLogP4.18
TPSA95.26 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.90
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-(4-chloro-2-fluorophenyl)-6-[(2S)-2-(2-methoxy-4-pyridinyl)morpholin-4-yl]-3-methyl-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-4-one?
The IUPAC name of 8-(4-chloro-2-fluorophenyl)-6-[(2S)-2-(2-methoxy-4-pyridinyl)morpholin-4-yl]-3-methyl-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-4-one (CID 172612118) is 8-(4-chloro-2-fluorophenyl)-6-[(2S)-2-(2-methoxy-4-pyridinyl)morpholin-4-yl]-3-methyl-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 8-(4-chloro-2-fluorophenyl)-6-[(2S)-2-(2-methoxy-4-pyridinyl)morpholin-4-yl]-3-methyl-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-4-one?
The canonical SMILES for 8-(4-chloro-2-fluorophenyl)-6-[(2S)-2-(2-methoxy-4-pyridinyl)morpholin-4-yl]-3-methyl-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-4-one is COc1cc([C@H]2CN(c3nc(-c4ccc(Cl)cc4F)c4nc(C(F)(F)F)n(C)c(=O)c4n3)CCO2)ccn1.
What is the InChIKey of 8-(4-chloro-2-fluorophenyl)-6-[(2S)-2-(2-methoxy-4-pyridinyl)morpholin-4-yl]-3-methyl-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-4-one?
The InChIKey is OWSURKGLWBCDGJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H19ClF4N6O3/c1-34-21(36)20-19(31-22(34)24(27,28)29)18(14-4-3-13(25)10-15(14)26)32-23(33-20)35-7-8-38-16(11-35)12-5-6-30-17(9-12)37-2/h3-6,9-10,16H,7-8,11H2,1-2H3/t16-/m1/s1.
What are the key properties of 8-(4-chloro-2-fluorophenyl)-6-[(2S)-2-(2-methoxy-4-pyridinyl)morpholin-4-yl]-3-methyl-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-4-one?
8-(4-chloro-2-fluorophenyl)-6-[(2S)-2-(2-methoxy-4-pyridinyl)morpholin-4-yl]-3-methyl-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-4-one has a molecular weight of 550.90 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-chloro-2-fluorophenyl)-6-[(2S)-2-(2-methoxy-4-pyridinyl)morpholin-4-yl]-3-methyl-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 172612118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).