4-[6-[(1S)-1-[4-(1,1-difluoroethyl)phenyl]ethyl]pyrimidin-4-yl]-2-methyl-1H-pyrimidin-6-one

C19H18F2N4O — CID 137310503

IUPAC4-[6-[(1S)-1-[4-(1,1-difluoroethyl)phenyl]ethyl]pyrimidin-4-yl]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(-c2cc([C@@H](C)c3ccc(C(C)(F)F)cc3)ncn2)cc(=O)[nH]1
InChIInChI=1S/C19H18F2N4O/c1-11(13-4-6-14(7-5-13)19(3,20)21)15-8-16(23-10-22-15)17-9-18(26)25-12(2)24-17/h4-11H,1-3H3,(H,24,25,26)/t11-/m0/s1
InChIKeyOJPHSFRTNAGGOH-NSHDSACASA-N
MW356.38 g/mol
LogP3.80
Rot. Bonds4

About 4-[6-[(1S)-1-[4-(1,1-difluoroethyl)phenyl]ethyl]pyrimidin-4-yl]-2-methyl-1H-pyrimidin-6-one

4-[6-[(1S)-1-[4-(1,1-difluoroethyl)phenyl]ethyl]pyrimidin-4-yl]-2-methyl-1H-pyrimidin-6-one (PubChem CID 137310503) has the molecular formula C19H18F2N4O and a molecular weight of 356.38 g/mol. Its IUPAC name is 4-[6-[(1S)-1-[4-(1,1-difluoroethyl)phenyl]ethyl]pyrimidin-4-yl]-2-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[6-[(1S)-1-[4-(1,1-difluoroethyl)phenyl]ethyl]pyrimidin-4-yl]-2-methyl-1H-pyrimidin-6-one
PubChem CID137310503
Molecular FormulaC19H18F2N4O
Molecular Weight356.38 g/mol
Exact Mass356.14
IUPAC Name4-[6-[(1S)-1-[4-(1,1-difluoroethyl)phenyl]ethyl]pyrimidin-4-yl]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(-c2cc([C@@H](C)c3ccc(C(C)(F)F)cc3)ncn2)cc(=O)[nH]1
InChIInChI=1S/C19H18F2N4O/c1-11(13-4-6-14(7-5-13)19(3,20)21)15-8-16(23-10-22-15)17-9-18(26)25-12(2)24-17/h4-11H,1-3H3,(H,24,25,26)/t11-/m0/s1
InChIKeyOJPHSFRTNAGGOH-NSHDSACASA-N
XLogP3.80
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[(1S)-1-[4-(1,1-difluoroethyl)phenyl]ethyl]pyrimidin-4-yl]-2-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[6-[(1S)-1-[4-(1,1-difluoroethyl)phenyl]ethyl]pyrimidin-4-yl]-2-methyl-1H-pyrimidin-6-one (CID 137310503) is 4-[6-[(1S)-1-[4-(1,1-difluoroethyl)phenyl]ethyl]pyrimidin-4-yl]-2-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[6-[(1S)-1-[4-(1,1-difluoroethyl)phenyl]ethyl]pyrimidin-4-yl]-2-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[6-[(1S)-1-[4-(1,1-difluoroethyl)phenyl]ethyl]pyrimidin-4-yl]-2-methyl-1H-pyrimidin-6-one is Cc1nc(-c2cc([C@@H](C)c3ccc(C(C)(F)F)cc3)ncn2)cc(=O)[nH]1.
What is the InChIKey of 4-[6-[(1S)-1-[4-(1,1-difluoroethyl)phenyl]ethyl]pyrimidin-4-yl]-2-methyl-1H-pyrimidin-6-one?
The InChIKey is OJPHSFRTNAGGOH-NSHDSACASA-N. The full InChI is InChI=1S/C19H18F2N4O/c1-11(13-4-6-14(7-5-13)19(3,20)21)15-8-16(23-10-22-15)17-9-18(26)25-12(2)24-17/h4-11H,1-3H3,(H,24,25,26)/t11-/m0/s1.
What are the key properties of 4-[6-[(1S)-1-[4-(1,1-difluoroethyl)phenyl]ethyl]pyrimidin-4-yl]-2-methyl-1H-pyrimidin-6-one?
4-[6-[(1S)-1-[4-(1,1-difluoroethyl)phenyl]ethyl]pyrimidin-4-yl]-2-methyl-1H-pyrimidin-6-one has a molecular weight of 356.38 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[(1S)-1-[4-(1,1-difluoroethyl)phenyl]ethyl]pyrimidin-4-yl]-2-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 137310503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).