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

C24H20ClF3N6O2 — CID 172612143

IUPAC8-(4-chloro-2-fluorophenyl)-2-(difluoromethyl)-3-methyl-6-[2-(2-methyl-4-pyridinyl)morpholin-4-yl]pyrimido[5,4-d]pyrimidin-4-one
SMILESCc1cc(C2CN(c3nc(-c4ccc(Cl)cc4F)c4nc(C(F)F)n(C)c(=O)c4n3)CCO2)ccn1
InChIInChI=1S/C24H20ClF3N6O2/c1-12-9-13(5-6-29-12)17-11-34(7-8-36-17)24-31-18(15-4-3-14(25)10-16(15)26)19-20(32-24)23(35)33(2)22(30-19)21(27)28/h3-6,9-10,17,21H,7-8,11H2,1-2H3
InChIKeyIRMZYBWKLJLAJZ-UHFFFAOYSA-N
MW516.91 g/mol
LogP4.40
Rot. Bonds4

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

8-(4-chloro-2-fluorophenyl)-2-(difluoromethyl)-3-methyl-6-[2-(2-methyl-4-pyridinyl)morpholin-4-yl]pyrimido[5,4-d]pyrimidin-4-one (PubChem CID 172612143) has the molecular formula C24H20ClF3N6O2 and a molecular weight of 516.91 g/mol. Its IUPAC name is 8-(4-chloro-2-fluorophenyl)-2-(difluoromethyl)-3-methyl-6-[2-(2-methyl-4-pyridinyl)morpholin-4-yl]pyrimido[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name8-(4-chloro-2-fluorophenyl)-2-(difluoromethyl)-3-methyl-6-[2-(2-methyl-4-pyridinyl)morpholin-4-yl]pyrimido[5,4-d]pyrimidin-4-one
PubChem CID172612143
Molecular FormulaC24H20ClF3N6O2
Molecular Weight516.91 g/mol
Exact Mass516.13
IUPAC Name8-(4-chloro-2-fluorophenyl)-2-(difluoromethyl)-3-methyl-6-[2-(2-methyl-4-pyridinyl)morpholin-4-yl]pyrimido[5,4-d]pyrimidin-4-one
SMILESCc1cc(C2CN(c3nc(-c4ccc(Cl)cc4F)c4nc(C(F)F)n(C)c(=O)c4n3)CCO2)ccn1
InChIInChI=1S/C24H20ClF3N6O2/c1-12-9-13(5-6-29-12)17-11-34(7-8-36-17)24-31-18(15-4-3-14(25)10-16(15)26)19-20(32-24)23(35)33(2)22(30-19)21(27)28/h3-6,9-10,17,21H,7-8,11H2,1-2H3
InChIKeyIRMZYBWKLJLAJZ-UHFFFAOYSA-N
XLogP4.40
TPSA86.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.91
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

8-(4-chloro-2-fluorophenyl)-2-(difluoromethyl)-3-methyl-6-[(2S)-2-(1-methylpyrazol-4-yl)morpholin-4-yl]pyrimido[5,4-d]pyrimidin-4-one
CID 172612068
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
8-(4-chloro-2-fluorophenyl)-6-[(2R,6S)-2-(1-cyclopropylpyrazol-4-yl)-6-methyl-morpholin-4-yl]-3-methyl-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-4-one
CID 172612124
8-(4-chloro-2-fluorophenyl)-2-(difluoromethyl)-3-methyl-6-[(2R)-2-(2-methyl-4-pyridyl)morpholino]pyrido[3,4-d]pyrimidin-4-one
CID 172612141
8-(4-chloro-2-fluorophenyl)-2-(difluoromethyl)-3-methyl-6-[(2R)-2-(2-methyl-4-pyridyl)morpholino]pyrimido[5,4-d]pyrimidin-4-one
CID 172612174
Methyl 4-[(2-chloro-4-fluorophenyl)methyl]-6-(morpholin-4-ylmethyl)-2-pyridin-2-ylpyrimidine-5-carboxylate
CID 137641628
1-[6-(4-Chlorophenyl)-5H,6H,8H-imidazo[4,3-C][1,4]oxazine-1-carbonyl]-N-[(pyridin-2-YL)methyl]piperidine-4-carboxamide
CID 91889577
[(2R)-2-(2-chloro-4-fluorophenyl)morpholin-4-yl]-(6-imidazol-1-yl-2-pyridinyl)methanone
CID 164643250
Ethyl 2-[4-[6-(3-chloro-4-fluorophenyl)-2-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylate
CID 11562745
2-[[4-[[6-(2-Chloro-6-fluorophenyl)-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrole-2-carbonyl]-methylamino]ethyl pyridine-3-carboxylate
CID 58395600
1-[4-[5-[5-(5-Chloro-2-pyridinyl)-1,3,4-oxadiazol-2-yl]-2,6-dimethylpyrimidin-4-yl]piperidin-1-yl]-2-(2,6-difluorophenyl)ethanone
CID 73673273
[(2S,3R)-3-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy-2-methylpiperidin-1-yl]-(6-methyl-3-pyrimidin-2-ylpyridin-2-yl)methanone
CID 117630976

Frequently Asked Questions

What is the IUPAC name of 8-(4-chloro-2-fluorophenyl)-2-(difluoromethyl)-3-methyl-6-[2-(2-methyl-4-pyridinyl)morpholin-4-yl]pyrimido[5,4-d]pyrimidin-4-one?
The IUPAC name of 8-(4-chloro-2-fluorophenyl)-2-(difluoromethyl)-3-methyl-6-[2-(2-methyl-4-pyridinyl)morpholin-4-yl]pyrimido[5,4-d]pyrimidin-4-one (CID 172612143) is 8-(4-chloro-2-fluorophenyl)-2-(difluoromethyl)-3-methyl-6-[2-(2-methyl-4-pyridinyl)morpholin-4-yl]pyrimido[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 8-(4-chloro-2-fluorophenyl)-2-(difluoromethyl)-3-methyl-6-[2-(2-methyl-4-pyridinyl)morpholin-4-yl]pyrimido[5,4-d]pyrimidin-4-one?
The canonical SMILES for 8-(4-chloro-2-fluorophenyl)-2-(difluoromethyl)-3-methyl-6-[2-(2-methyl-4-pyridinyl)morpholin-4-yl]pyrimido[5,4-d]pyrimidin-4-one is Cc1cc(C2CN(c3nc(-c4ccc(Cl)cc4F)c4nc(C(F)F)n(C)c(=O)c4n3)CCO2)ccn1.
What is the InChIKey of 8-(4-chloro-2-fluorophenyl)-2-(difluoromethyl)-3-methyl-6-[2-(2-methyl-4-pyridinyl)morpholin-4-yl]pyrimido[5,4-d]pyrimidin-4-one?
The InChIKey is IRMZYBWKLJLAJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF3N6O2/c1-12-9-13(5-6-29-12)17-11-34(7-8-36-17)24-31-18(15-4-3-14(25)10-16(15)26)19-20(32-24)23(35)33(2)22(30-19)21(27)28/h3-6,9-10,17,21H,7-8,11H2,1-2H3.
What are the key properties of 8-(4-chloro-2-fluorophenyl)-2-(difluoromethyl)-3-methyl-6-[2-(2-methyl-4-pyridinyl)morpholin-4-yl]pyrimido[5,4-d]pyrimidin-4-one?
8-(4-chloro-2-fluorophenyl)-2-(difluoromethyl)-3-methyl-6-[2-(2-methyl-4-pyridinyl)morpholin-4-yl]pyrimido[5,4-d]pyrimidin-4-one has a molecular weight of 516.91 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-chloro-2-fluorophenyl)-2-(difluoromethyl)-3-methyl-6-[2-(2-methyl-4-pyridinyl)morpholin-4-yl]pyrimido[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 172612143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).