2-[6-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]-4,5-dimethyl-1H-pyrimidin-6-one

C19H16F4N4O — CID 137268895

IUPAC2-[6-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]-4,5-dimethyl-1H-pyrimidin-6-one
SMILESCc1nc(-c2ccc(NCc3ccc(F)cc3C(F)(F)F)nc2)[nH]c(=O)c1C
InChIInChI=1S/C19H16F4N4O/c1-10-11(2)26-17(27-18(10)28)13-4-6-16(25-9-13)24-8-12-3-5-14(20)7-15(12)19(21,22)23/h3-7,9H,8H2,1-2H3,(H,24,25)(H,26,27,28)
InChIKeyKYDHIFAZYZUFQR-UHFFFAOYSA-N
MW392.36 g/mol
LogP4.22
Rot. Bonds4

About 2-[6-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]-4,5-dimethyl-1H-pyrimidin-6-one

2-[6-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]-4,5-dimethyl-1H-pyrimidin-6-one (PubChem CID 137268895) has the molecular formula C19H16F4N4O and a molecular weight of 392.36 g/mol. Its IUPAC name is 2-[6-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]-4,5-dimethyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[6-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]-4,5-dimethyl-1H-pyrimidin-6-one
PubChem CID137268895
Molecular FormulaC19H16F4N4O
Molecular Weight392.36 g/mol
Exact Mass392.13
IUPAC Name2-[6-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]-4,5-dimethyl-1H-pyrimidin-6-one
SMILESCc1nc(-c2ccc(NCc3ccc(F)cc3C(F)(F)F)nc2)[nH]c(=O)c1C
InChIInChI=1S/C19H16F4N4O/c1-10-11(2)26-17(27-18(10)28)13-4-6-16(25-9-13)24-8-12-3-5-14(20)7-15(12)19(21,22)23/h3-7,9H,8H2,1-2H3,(H,24,25)(H,26,27,28)
InChIKeyKYDHIFAZYZUFQR-UHFFFAOYSA-N
XLogP4.22
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.36
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]-4,5-dimethyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[6-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]-4,5-dimethyl-1H-pyrimidin-6-one (CID 137268895) is 2-[6-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]-4,5-dimethyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[6-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]-4,5-dimethyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[6-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]-4,5-dimethyl-1H-pyrimidin-6-one is Cc1nc(-c2ccc(NCc3ccc(F)cc3C(F)(F)F)nc2)[nH]c(=O)c1C.
What is the InChIKey of 2-[6-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]-4,5-dimethyl-1H-pyrimidin-6-one?
The InChIKey is KYDHIFAZYZUFQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F4N4O/c1-10-11(2)26-17(27-18(10)28)13-4-6-16(25-9-13)24-8-12-3-5-14(20)7-15(12)19(21,22)23/h3-7,9H,8H2,1-2H3,(H,24,25)(H,26,27,28).
What are the key properties of 2-[6-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]-4,5-dimethyl-1H-pyrimidin-6-one?
2-[6-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]-4,5-dimethyl-1H-pyrimidin-6-one has a molecular weight of 392.36 g/mol, XLogP of 4.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]-4,5-dimethyl-1H-pyrimidin-6-one is sourced from PubChem (CID 137268895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).