4-[3-[4-(difluoromethyl)-3-fluorophenyl]-3-methylbutanoyl]-2-(dimethylamino)-1H-pyrimidin-6-one

C18H20F3N3O2 — CID 149471918

IUPAC4-[3-[4-(difluoromethyl)-3-fluorophenyl]-3-methylbutanoyl]-2-(dimethylamino)-1H-pyrimidin-6-one
SMILESCN(C)c1nc(C(=O)CC(C)(C)c2ccc(C(F)F)c(F)c2)cc(=O)[nH]1
InChIInChI=1S/C18H20F3N3O2/c1-18(2,10-5-6-11(16(20)21)12(19)7-10)9-14(25)13-8-15(26)23-17(22-13)24(3)4/h5-8,16H,9H2,1-4H3,(H,22,23,26)
InChIKeyZBNDYTYNWNCFIX-UHFFFAOYSA-N
MW367.37 g/mol
LogP3.46
Rot. Bonds6

About 4-[3-[4-(difluoromethyl)-3-fluorophenyl]-3-methylbutanoyl]-2-(dimethylamino)-1H-pyrimidin-6-one

4-[3-[4-(difluoromethyl)-3-fluorophenyl]-3-methylbutanoyl]-2-(dimethylamino)-1H-pyrimidin-6-one (PubChem CID 149471918) has the molecular formula C18H20F3N3O2 and a molecular weight of 367.37 g/mol. Its IUPAC name is 4-[3-[4-(difluoromethyl)-3-fluorophenyl]-3-methylbutanoyl]-2-(dimethylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[3-[4-(difluoromethyl)-3-fluorophenyl]-3-methylbutanoyl]-2-(dimethylamino)-1H-pyrimidin-6-one
PubChem CID149471918
Molecular FormulaC18H20F3N3O2
Molecular Weight367.37 g/mol
Exact Mass367.15
IUPAC Name4-[3-[4-(difluoromethyl)-3-fluorophenyl]-3-methylbutanoyl]-2-(dimethylamino)-1H-pyrimidin-6-one
SMILESCN(C)c1nc(C(=O)CC(C)(C)c2ccc(C(F)F)c(F)c2)cc(=O)[nH]1
InChIInChI=1S/C18H20F3N3O2/c1-18(2,10-5-6-11(16(20)21)12(19)7-10)9-14(25)13-8-15(26)23-17(22-13)24(3)4/h5-8,16H,9H2,1-4H3,(H,22,23,26)
InChIKeyZBNDYTYNWNCFIX-UHFFFAOYSA-N
XLogP3.46
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.37
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(difluoromethyl)-3-fluorophenyl]-3-methylbutanoyl]-2-(dimethylamino)-1H-pyrimidin-6-one?
The IUPAC name of 4-[3-[4-(difluoromethyl)-3-fluorophenyl]-3-methylbutanoyl]-2-(dimethylamino)-1H-pyrimidin-6-one (CID 149471918) is 4-[3-[4-(difluoromethyl)-3-fluorophenyl]-3-methylbutanoyl]-2-(dimethylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[3-[4-(difluoromethyl)-3-fluorophenyl]-3-methylbutanoyl]-2-(dimethylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 4-[3-[4-(difluoromethyl)-3-fluorophenyl]-3-methylbutanoyl]-2-(dimethylamino)-1H-pyrimidin-6-one is CN(C)c1nc(C(=O)CC(C)(C)c2ccc(C(F)F)c(F)c2)cc(=O)[nH]1.
What is the InChIKey of 4-[3-[4-(difluoromethyl)-3-fluorophenyl]-3-methylbutanoyl]-2-(dimethylamino)-1H-pyrimidin-6-one?
The InChIKey is ZBNDYTYNWNCFIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O2/c1-18(2,10-5-6-11(16(20)21)12(19)7-10)9-14(25)13-8-15(26)23-17(22-13)24(3)4/h5-8,16H,9H2,1-4H3,(H,22,23,26).
What are the key properties of 4-[3-[4-(difluoromethyl)-3-fluorophenyl]-3-methylbutanoyl]-2-(dimethylamino)-1H-pyrimidin-6-one?
4-[3-[4-(difluoromethyl)-3-fluorophenyl]-3-methylbutanoyl]-2-(dimethylamino)-1H-pyrimidin-6-one has a molecular weight of 367.37 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(difluoromethyl)-3-fluorophenyl]-3-methylbutanoyl]-2-(dimethylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 149471918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).