2-methyl-4-[(3R)-4-methyl-3-[4-(trifluoromethyl)phenyl]pentanoyl]-1H-pyrimidin-6-one

C18H19F3N2O2 — CID 147547214

IUPAC2-methyl-4-[(3R)-4-methyl-3-[4-(trifluoromethyl)phenyl]pentanoyl]-1H-pyrimidin-6-one
SMILESCc1nc(C(=O)C[C@@H](c2ccc(C(F)(F)F)cc2)C(C)C)cc(=O)[nH]1
InChIInChI=1S/C18H19F3N2O2/c1-10(2)14(12-4-6-13(7-5-12)18(19,20)21)8-16(24)15-9-17(25)23-11(3)22-15/h4-7,9-10,14H,8H2,1-3H3,(H,22,23,25)/t14-/m1/s1
InChIKeyFQBKYQHOCMHREO-CQSZACIVSA-N
MW352.36 g/mol
LogP4.11
Rot. Bonds5

About 2-methyl-4-[(3R)-4-methyl-3-[4-(trifluoromethyl)phenyl]pentanoyl]-1H-pyrimidin-6-one

2-methyl-4-[(3R)-4-methyl-3-[4-(trifluoromethyl)phenyl]pentanoyl]-1H-pyrimidin-6-one (PubChem CID 147547214) has the molecular formula C18H19F3N2O2 and a molecular weight of 352.36 g/mol. Its IUPAC name is 2-methyl-4-[(3R)-4-methyl-3-[4-(trifluoromethyl)phenyl]pentanoyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-methyl-4-[(3R)-4-methyl-3-[4-(trifluoromethyl)phenyl]pentanoyl]-1H-pyrimidin-6-one
PubChem CID147547214
Molecular FormulaC18H19F3N2O2
Molecular Weight352.36 g/mol
Exact Mass352.14
IUPAC Name2-methyl-4-[(3R)-4-methyl-3-[4-(trifluoromethyl)phenyl]pentanoyl]-1H-pyrimidin-6-one
SMILESCc1nc(C(=O)C[C@@H](c2ccc(C(F)(F)F)cc2)C(C)C)cc(=O)[nH]1
InChIInChI=1S/C18H19F3N2O2/c1-10(2)14(12-4-6-13(7-5-12)18(19,20)21)8-16(24)15-9-17(25)23-11(3)22-15/h4-7,9-10,14H,8H2,1-3H3,(H,22,23,25)/t14-/m1/s1
InChIKeyFQBKYQHOCMHREO-CQSZACIVSA-N
XLogP4.11
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.36
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(3R)-4-methyl-3-[4-(trifluoromethyl)phenyl]pentanoyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-methyl-4-[(3R)-4-methyl-3-[4-(trifluoromethyl)phenyl]pentanoyl]-1H-pyrimidin-6-one (CID 147547214) is 2-methyl-4-[(3R)-4-methyl-3-[4-(trifluoromethyl)phenyl]pentanoyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-methyl-4-[(3R)-4-methyl-3-[4-(trifluoromethyl)phenyl]pentanoyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-methyl-4-[(3R)-4-methyl-3-[4-(trifluoromethyl)phenyl]pentanoyl]-1H-pyrimidin-6-one is Cc1nc(C(=O)C[C@@H](c2ccc(C(F)(F)F)cc2)C(C)C)cc(=O)[nH]1.
What is the InChIKey of 2-methyl-4-[(3R)-4-methyl-3-[4-(trifluoromethyl)phenyl]pentanoyl]-1H-pyrimidin-6-one?
The InChIKey is FQBKYQHOCMHREO-CQSZACIVSA-N. The full InChI is InChI=1S/C18H19F3N2O2/c1-10(2)14(12-4-6-13(7-5-12)18(19,20)21)8-16(24)15-9-17(25)23-11(3)22-15/h4-7,9-10,14H,8H2,1-3H3,(H,22,23,25)/t14-/m1/s1.
What are the key properties of 2-methyl-4-[(3R)-4-methyl-3-[4-(trifluoromethyl)phenyl]pentanoyl]-1H-pyrimidin-6-one?
2-methyl-4-[(3R)-4-methyl-3-[4-(trifluoromethyl)phenyl]pentanoyl]-1H-pyrimidin-6-one has a molecular weight of 352.36 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(3R)-4-methyl-3-[4-(trifluoromethyl)phenyl]pentanoyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 147547214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).