2-[(2,5-dimethyl-6-oxo-1H-pyridin-3-yl)amino]-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one

C18H14F4N4O2 — CID 134291709

IUPAC2-[(2,5-dimethyl-6-oxo-1H-pyridin-3-yl)amino]-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
SMILESCc1[nH]c(=O)c(C)cc1Nc1nc(=O)c(F)cn1Cc1cc(F)c(F)c(F)c1
InChIInChI=1S/C18H14F4N4O2/c1-8-3-14(9(2)23-16(8)27)24-18-25-17(28)13(21)7-26(18)6-10-4-11(19)15(22)12(20)5-10/h3-5,7H,6H2,1-2H3,(H,23,27)(H,24,25,28)
InChIKeyZBGKTXPFYNLDQJ-UHFFFAOYSA-N
MW394.33 g/mol
LogP2.90
Rot. Bonds4

About 2-[(2,5-dimethyl-6-oxo-1H-pyridin-3-yl)amino]-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one

2-[(2,5-dimethyl-6-oxo-1H-pyridin-3-yl)amino]-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one (PubChem CID 134291709) has the molecular formula C18H14F4N4O2 and a molecular weight of 394.33 g/mol. Its IUPAC name is 2-[(2,5-dimethyl-6-oxo-1H-pyridin-3-yl)amino]-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(2,5-dimethyl-6-oxo-1H-pyridin-3-yl)amino]-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
PubChem CID134291709
Molecular FormulaC18H14F4N4O2
Molecular Weight394.33 g/mol
Exact Mass394.11
IUPAC Name2-[(2,5-dimethyl-6-oxo-1H-pyridin-3-yl)amino]-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
SMILESCc1[nH]c(=O)c(C)cc1Nc1nc(=O)c(F)cn1Cc1cc(F)c(F)c(F)c1
InChIInChI=1S/C18H14F4N4O2/c1-8-3-14(9(2)23-16(8)27)24-18-25-17(28)13(21)7-26(18)6-10-4-11(19)15(22)12(20)5-10/h3-5,7H,6H2,1-2H3,(H,23,27)(H,24,25,28)
InChIKeyZBGKTXPFYNLDQJ-UHFFFAOYSA-N
XLogP2.90
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.33
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

5-fluoro-2-[(6-methoxy-2,5-dimethyl-3-pyridinyl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
CID 134291707
5-fluoro-2-(methylamino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
CID 145173824
5-fluoro-2-[(6-methyl-1H-indazol-5-yl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
CID 134291166
5-fluoro-2-(5-methoxy-2-methylanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
CID 134291510
5-fluoro-2-[(4-methyl-1H-indol-5-yl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
CID 134291047
2-(4-chloro-5-methoxy-2-methylanilino)-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
CID 134291008
5-fluoro-2-[(6-fluoro-5-methoxy-2-methyl-3-pyridinyl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
CID 134291159
5-fluoro-2-[2-methyl-4-(trifluoromethoxy)anilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
CID 134291016
2-(5-chloro-2-ethylanilino)-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
CID 134291467
5-fluoro-2-(1H-indol-4-ylamino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
CID 134291490
2-(2,3-dihydro-1H-indol-4-ylamino)-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
CID 134290999
5-methoxy-2-(2-methylanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
CID 134291142

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dimethyl-6-oxo-1H-pyridin-3-yl)amino]-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The IUPAC name of 2-[(2,5-dimethyl-6-oxo-1H-pyridin-3-yl)amino]-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one (CID 134291709) is 2-[(2,5-dimethyl-6-oxo-1H-pyridin-3-yl)amino]-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one.
What is the SMILES notation for 2-[(2,5-dimethyl-6-oxo-1H-pyridin-3-yl)amino]-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The canonical SMILES for 2-[(2,5-dimethyl-6-oxo-1H-pyridin-3-yl)amino]-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one is Cc1[nH]c(=O)c(C)cc1Nc1nc(=O)c(F)cn1Cc1cc(F)c(F)c(F)c1.
What is the InChIKey of 2-[(2,5-dimethyl-6-oxo-1H-pyridin-3-yl)amino]-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The InChIKey is ZBGKTXPFYNLDQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F4N4O2/c1-8-3-14(9(2)23-16(8)27)24-18-25-17(28)13(21)7-26(18)6-10-4-11(19)15(22)12(20)5-10/h3-5,7H,6H2,1-2H3,(H,23,27)(H,24,25,28).
What are the key properties of 2-[(2,5-dimethyl-6-oxo-1H-pyridin-3-yl)amino]-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
2-[(2,5-dimethyl-6-oxo-1H-pyridin-3-yl)amino]-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one has a molecular weight of 394.33 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dimethyl-6-oxo-1H-pyridin-3-yl)amino]-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one is sourced from PubChem (CID 134291709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).