2-(2-chloro-4-fluorophenoxy)-3-(4-fluorophenyl)-5,6-bis(methylamino)pyrimidin-4-one

C18H15ClF2N4O2 — CID 71085206

IUPAC2-(2-chloro-4-fluorophenoxy)-3-(4-fluorophenyl)-5,6-bis(methylamino)pyrimidin-4-one
SMILESCNc1nc(Oc2ccc(F)cc2Cl)n(-c2ccc(F)cc2)c(=O)c1NC
InChIInChI=1S/C18H15ClF2N4O2/c1-22-15-16(23-2)24-18(27-14-8-5-11(21)9-13(14)19)25(17(15)26)12-6-3-10(20)4-7-12/h3-9,22-23H,1-2H3
InChIKeyRBKYZAHQSFSMAS-UHFFFAOYSA-N
MW392.79 g/mol
LogP4.04
Rot. Bonds5

About 2-(2-chloro-4-fluorophenoxy)-3-(4-fluorophenyl)-5,6-bis(methylamino)pyrimidin-4-one

2-(2-chloro-4-fluorophenoxy)-3-(4-fluorophenyl)-5,6-bis(methylamino)pyrimidin-4-one (PubChem CID 71085206) has the molecular formula C18H15ClF2N4O2 and a molecular weight of 392.79 g/mol. Its IUPAC name is 2-(2-chloro-4-fluorophenoxy)-3-(4-fluorophenyl)-5,6-bis(methylamino)pyrimidin-4-one.

Molecular Properties

Compound Name2-(2-chloro-4-fluorophenoxy)-3-(4-fluorophenyl)-5,6-bis(methylamino)pyrimidin-4-one
PubChem CID71085206
Molecular FormulaC18H15ClF2N4O2
Molecular Weight392.79 g/mol
Exact Mass392.09
IUPAC Name2-(2-chloro-4-fluorophenoxy)-3-(4-fluorophenyl)-5,6-bis(methylamino)pyrimidin-4-one
SMILESCNc1nc(Oc2ccc(F)cc2Cl)n(-c2ccc(F)cc2)c(=O)c1NC
InChIInChI=1S/C18H15ClF2N4O2/c1-22-15-16(23-2)24-18(27-14-8-5-11(21)9-13(14)19)25(17(15)26)12-6-3-10(20)4-7-12/h3-9,22-23H,1-2H3
InChIKeyRBKYZAHQSFSMAS-UHFFFAOYSA-N
XLogP4.04
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.79
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-chloro-2-fluorophenoxy)-3-(4-fluorophenyl)-5-(methylamino)-6-sulfanylpyrimidin-4-one
CID 71085473
2-(2-chloro-4-fluorophenoxy)-1-(4-fluorophenyl)-9-methylpurin-6-one
CID 24958639
12-(2-chloro-4-fluorophenoxy)-11-(4-chlorophenyl)-3,4,8-trimethyl-5-thia-7,11,13-triazatricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-10-one
CID 102318917
3-(4-fluorophenyl)-5,6-bis(methylamino)-2-(4,4,4-trifluoro-2-methylbutyl)pyrimidin-4-one
CID 71125518
2-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-5-chloro-3-(4-fluorophenyl)-6-(methylamino)pyrimidin-4-one
CID 71045419
6-(2-chloro-4-fluorophenoxy)-3-(methylamino)-1,3-dihydroindol-2-one
CID 63370065
2-tert-butyl-6-(2-chloro-4-fluorophenoxy)-N-methylpyrimidin-4-amine
CID 80957916
1-(4-fluorophenyl)-9-methyl-2-(2,4,6-trifluorophenoxy)purin-6-one
CID 24957893
2-(2,3-dimethylphenoxy)-1-(4-fluorophenyl)-9-methylpurin-6-one
CID 24958271
1-[5-(2-chloro-4-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]-N-methylmethanamine
CID 54880706
3,5-dichloro-6-(5-fluoro-2-nitrophenoxy)-N-methylpyridin-2-amine
CID 102760813
4-(4-fluorophenyl)-2-methyl-5-(methylamino)-1,2,4-triazol-3-one
CID 82841703

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-fluorophenoxy)-3-(4-fluorophenyl)-5,6-bis(methylamino)pyrimidin-4-one?
The IUPAC name of 2-(2-chloro-4-fluorophenoxy)-3-(4-fluorophenyl)-5,6-bis(methylamino)pyrimidin-4-one (CID 71085206) is 2-(2-chloro-4-fluorophenoxy)-3-(4-fluorophenyl)-5,6-bis(methylamino)pyrimidin-4-one.
What is the SMILES notation for 2-(2-chloro-4-fluorophenoxy)-3-(4-fluorophenyl)-5,6-bis(methylamino)pyrimidin-4-one?
The canonical SMILES for 2-(2-chloro-4-fluorophenoxy)-3-(4-fluorophenyl)-5,6-bis(methylamino)pyrimidin-4-one is CNc1nc(Oc2ccc(F)cc2Cl)n(-c2ccc(F)cc2)c(=O)c1NC.
What is the InChIKey of 2-(2-chloro-4-fluorophenoxy)-3-(4-fluorophenyl)-5,6-bis(methylamino)pyrimidin-4-one?
The InChIKey is RBKYZAHQSFSMAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF2N4O2/c1-22-15-16(23-2)24-18(27-14-8-5-11(21)9-13(14)19)25(17(15)26)12-6-3-10(20)4-7-12/h3-9,22-23H,1-2H3.
What are the key properties of 2-(2-chloro-4-fluorophenoxy)-3-(4-fluorophenyl)-5,6-bis(methylamino)pyrimidin-4-one?
2-(2-chloro-4-fluorophenoxy)-3-(4-fluorophenyl)-5,6-bis(methylamino)pyrimidin-4-one has a molecular weight of 392.79 g/mol, XLogP of 4.04, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-fluorophenoxy)-3-(4-fluorophenyl)-5,6-bis(methylamino)pyrimidin-4-one is sourced from PubChem (CID 71085206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).