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

C25H20F5N5O3 — CID 177168735

IUPAC8-(2,4-difluorophenyl)-6-[(2S,4S)-2-(2-methoxy-4-pyridinyl)oxan-4-yl]-3-methyl-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-4-one
SMILESCOc1cc([C@@H]2C[C@@H](c3nc(-c4ccc(F)cc4F)c4nc(C(F)(F)F)n(C)c(=O)c4n3)CCO2)ccn1
InChIInChI=1S/C25H20F5N5O3/c1-35-23(36)21-20(34-24(35)25(28,29)30)19(15-4-3-14(26)11-16(15)27)32-22(33-21)13-6-8-38-17(9-13)12-5-7-31-18(10-12)37-2/h3-5,7,10-11,13,17H,6,8-9H2,1-2H3/t13-,17-/m0/s1
InChIKeyGPKWJKBCSYIZRQ-GUYCJALGSA-N
MW533.46 g/mol
LogP4.73
Rot. Bonds4

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

8-(2,4-difluorophenyl)-6-[(2S,4S)-2-(2-methoxy-4-pyridinyl)oxan-4-yl]-3-methyl-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-4-one (PubChem CID 177168735) has the molecular formula C25H20F5N5O3 and a molecular weight of 533.46 g/mol. Its IUPAC name is 8-(2,4-difluorophenyl)-6-[(2S,4S)-2-(2-methoxy-4-pyridinyl)oxan-4-yl]-3-methyl-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name8-(2,4-difluorophenyl)-6-[(2S,4S)-2-(2-methoxy-4-pyridinyl)oxan-4-yl]-3-methyl-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-4-one
PubChem CID177168735
Molecular FormulaC25H20F5N5O3
Molecular Weight533.46 g/mol
Exact Mass533.15
IUPAC Name8-(2,4-difluorophenyl)-6-[(2S,4S)-2-(2-methoxy-4-pyridinyl)oxan-4-yl]-3-methyl-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-4-one
SMILESCOc1cc([C@@H]2C[C@@H](c3nc(-c4ccc(F)cc4F)c4nc(C(F)(F)F)n(C)c(=O)c4n3)CCO2)ccn1
InChIInChI=1S/C25H20F5N5O3/c1-35-23(36)21-20(34-24(35)25(28,29)30)19(15-4-3-14(26)11-16(15)27)32-22(33-21)13-6-8-38-17(9-13)12-5-7-31-18(10-12)37-2/h3-5,7,10-11,13,17H,6,8-9H2,1-2H3/t13-,17-/m0/s1
InChIKeyGPKWJKBCSYIZRQ-GUYCJALGSA-N
XLogP4.73
TPSA92.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.46
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 8-(2,4-difluorophenyl)-6-[(2S,4S)-2-(2-methoxy-4-pyridinyl)oxan-4-yl]-3-methyl-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-4-one with MolForge

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Related Compounds

3-fluoro-4-[6-[(2R,4R,6R)-2-(2-methoxy-4-pyridinyl)-6-methyloxan-4-yl]-3-methyl-4-oxo-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-8-yl]benzonitrile
CID 177168717
6-[(2R,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-8-(2-fluoro-4-methoxyphenyl)-3-methyl-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-4-one
CID 177168736
3-fluoro-4-[6-[2-(2-methoxy-4-pyridinyl)morpholin-4-yl]-3-methyl-4-oxo-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-8-yl]benzonitrile
CID 176824919
6-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-8-(2,4-difluorophenyl)-2,3-dimethylpyrimido[5,4-d]pyrimidin-4-one
CID 168887397
4-(2,4-difluorophenyl)-6,7-dimethyl-2-[(2S,4R)-2-(2-methyl-4-pyridinyl)oxan-4-yl]pteridine
CID 157045282
10-(2,4-difluorophenyl)-12-[(2R,4S)-2-(2-methoxy-4-pyridinyl)oxan-4-yl]-1,8,11-triazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one
CID 177152073
7-(2,4-difluorophenyl)-2-methyl-5-[(2R,4S)-2-(2-methyl-4-pyridinyl)oxan-4-yl]-[1,3]thiazolo[5,4-d]pyrimidine
CID 168887641
7-(2,4-difluorophenyl)-2-methyl-5-[2-(2-methyl-4-pyridinyl)oxan-4-yl]-[1,3]thiazolo[5,4-d]pyrimidine
CID 168887844
8-(4-chlorophenyl)-3-methyl-6-[(4R)-2-(1-methylpyrazol-4-yl)oxan-4-yl]-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-4-one
CID 172612101
6-[(2R,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-8-[2-fluoro-4-(trifluoromethyl)phenyl]-2,3-dimethylpyrimido[5,4-d]pyrimidin-4-one
CID 168887444
5-(2,4-difluorophenyl)-2,3-dimethyl-7-[(2S,4S)-2-(2-methyl-4-pyridinyl)oxan-4-yl]pyrido[4,3-d]pyrimidin-4-one
CID 166830780
5-(2,4-difluorophenyl)-2,3-dimethyl-7-[(2R,4S)-2-(2-methyl-4-pyridinyl)oxan-4-yl]pyrido[4,3-d]pyrimidin-4-one
CID 166830782

Frequently Asked Questions

What is the IUPAC name of 8-(2,4-difluorophenyl)-6-[(2S,4S)-2-(2-methoxy-4-pyridinyl)oxan-4-yl]-3-methyl-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-4-one?
The IUPAC name of 8-(2,4-difluorophenyl)-6-[(2S,4S)-2-(2-methoxy-4-pyridinyl)oxan-4-yl]-3-methyl-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-4-one (CID 177168735) is 8-(2,4-difluorophenyl)-6-[(2S,4S)-2-(2-methoxy-4-pyridinyl)oxan-4-yl]-3-methyl-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 8-(2,4-difluorophenyl)-6-[(2S,4S)-2-(2-methoxy-4-pyridinyl)oxan-4-yl]-3-methyl-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-4-one?
The canonical SMILES for 8-(2,4-difluorophenyl)-6-[(2S,4S)-2-(2-methoxy-4-pyridinyl)oxan-4-yl]-3-methyl-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-4-one is COc1cc([C@@H]2C[C@@H](c3nc(-c4ccc(F)cc4F)c4nc(C(F)(F)F)n(C)c(=O)c4n3)CCO2)ccn1.
What is the InChIKey of 8-(2,4-difluorophenyl)-6-[(2S,4S)-2-(2-methoxy-4-pyridinyl)oxan-4-yl]-3-methyl-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-4-one?
The InChIKey is GPKWJKBCSYIZRQ-GUYCJALGSA-N. The full InChI is InChI=1S/C25H20F5N5O3/c1-35-23(36)21-20(34-24(35)25(28,29)30)19(15-4-3-14(26)11-16(15)27)32-22(33-21)13-6-8-38-17(9-13)12-5-7-31-18(10-12)37-2/h3-5,7,10-11,13,17H,6,8-9H2,1-2H3/t13-,17-/m0/s1.
What are the key properties of 8-(2,4-difluorophenyl)-6-[(2S,4S)-2-(2-methoxy-4-pyridinyl)oxan-4-yl]-3-methyl-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-4-one?
8-(2,4-difluorophenyl)-6-[(2S,4S)-2-(2-methoxy-4-pyridinyl)oxan-4-yl]-3-methyl-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-4-one has a molecular weight of 533.46 g/mol, XLogP of 4.73, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,4-difluorophenyl)-6-[(2S,4S)-2-(2-methoxy-4-pyridinyl)oxan-4-yl]-3-methyl-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 177168735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).