4-[(3S)-3-[4-(difluoromethyl)phenyl]pentanoyl]-2-(dimethylamino)-1H-pyrimidin-6-one

C18H21F2N3O2 — CID 161301681

IUPAC4-[(3S)-3-[4-(difluoromethyl)phenyl]pentanoyl]-2-(dimethylamino)-1H-pyrimidin-6-one
SMILESCC[C@@H](CC(=O)c1cc(=O)[nH]c(N(C)C)n1)c1ccc(C(F)F)cc1
InChIInChI=1S/C18H21F2N3O2/c1-4-11(12-5-7-13(8-6-12)17(19)20)9-15(24)14-10-16(25)22-18(21-14)23(2)3/h5-8,10-11,17H,4,9H2,1-3H3,(H,21,22,25)/t11-/m0/s1
InChIKeyVHRYQVZYBJQPLM-NSHDSACASA-N
MW349.38 g/mol
LogP3.54
Rot. Bonds7

About 4-[(3S)-3-[4-(difluoromethyl)phenyl]pentanoyl]-2-(dimethylamino)-1H-pyrimidin-6-one

4-[(3S)-3-[4-(difluoromethyl)phenyl]pentanoyl]-2-(dimethylamino)-1H-pyrimidin-6-one (PubChem CID 161301681) has the molecular formula C18H21F2N3O2 and a molecular weight of 349.38 g/mol. Its IUPAC name is 4-[(3S)-3-[4-(difluoromethyl)phenyl]pentanoyl]-2-(dimethylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(3S)-3-[4-(difluoromethyl)phenyl]pentanoyl]-2-(dimethylamino)-1H-pyrimidin-6-one
PubChem CID161301681
Molecular FormulaC18H21F2N3O2
Molecular Weight349.38 g/mol
Exact Mass349.16
IUPAC Name4-[(3S)-3-[4-(difluoromethyl)phenyl]pentanoyl]-2-(dimethylamino)-1H-pyrimidin-6-one
SMILESCC[C@@H](CC(=O)c1cc(=O)[nH]c(N(C)C)n1)c1ccc(C(F)F)cc1
InChIInChI=1S/C18H21F2N3O2/c1-4-11(12-5-7-13(8-6-12)17(19)20)9-15(24)14-10-16(25)22-18(21-14)23(2)3/h5-8,10-11,17H,4,9H2,1-3H3,(H,21,22,25)/t11-/m0/s1
InChIKeyVHRYQVZYBJQPLM-NSHDSACASA-N
XLogP3.54
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-[4-(difluoromethyl)phenyl]pentanoyl]-2-(dimethylamino)-1H-pyrimidin-6-one?
The IUPAC name of 4-[(3S)-3-[4-(difluoromethyl)phenyl]pentanoyl]-2-(dimethylamino)-1H-pyrimidin-6-one (CID 161301681) is 4-[(3S)-3-[4-(difluoromethyl)phenyl]pentanoyl]-2-(dimethylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(3S)-3-[4-(difluoromethyl)phenyl]pentanoyl]-2-(dimethylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(3S)-3-[4-(difluoromethyl)phenyl]pentanoyl]-2-(dimethylamino)-1H-pyrimidin-6-one is CC[C@@H](CC(=O)c1cc(=O)[nH]c(N(C)C)n1)c1ccc(C(F)F)cc1.
What is the InChIKey of 4-[(3S)-3-[4-(difluoromethyl)phenyl]pentanoyl]-2-(dimethylamino)-1H-pyrimidin-6-one?
The InChIKey is VHRYQVZYBJQPLM-NSHDSACASA-N. The full InChI is InChI=1S/C18H21F2N3O2/c1-4-11(12-5-7-13(8-6-12)17(19)20)9-15(24)14-10-16(25)22-18(21-14)23(2)3/h5-8,10-11,17H,4,9H2,1-3H3,(H,21,22,25)/t11-/m0/s1.
What are the key properties of 4-[(3S)-3-[4-(difluoromethyl)phenyl]pentanoyl]-2-(dimethylamino)-1H-pyrimidin-6-one?
4-[(3S)-3-[4-(difluoromethyl)phenyl]pentanoyl]-2-(dimethylamino)-1H-pyrimidin-6-one has a molecular weight of 349.38 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-[4-(difluoromethyl)phenyl]pentanoyl]-2-(dimethylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 161301681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).