4-[(3R)-3-cyclopropyl-3-[4-(trifluoromethyl)phenyl]propanoyl]-2-(methoxymethyl)-1H-pyrimidin-6-one

C19H19F3N2O3 — CID 161330431

IUPAC4-[(3R)-3-cyclopropyl-3-[4-(trifluoromethyl)phenyl]propanoyl]-2-(methoxymethyl)-1H-pyrimidin-6-one
SMILESCOCc1nc(C(=O)C[C@@H](c2ccc(C(F)(F)F)cc2)C2CC2)cc(=O)[nH]1
InChIInChI=1S/C19H19F3N2O3/c1-27-10-17-23-15(9-18(26)24-17)16(25)8-14(11-2-3-11)12-4-6-13(7-5-12)19(20,21)22/h4-7,9,11,14H,2-3,8,10H2,1H3,(H,23,24,26)/t14-/m1/s1
InChIKeyVLIOOHSKLGKSGH-CQSZACIVSA-N
MW380.37 g/mol
LogP3.70
Rot. Bonds7

About 4-[(3R)-3-cyclopropyl-3-[4-(trifluoromethyl)phenyl]propanoyl]-2-(methoxymethyl)-1H-pyrimidin-6-one

4-[(3R)-3-cyclopropyl-3-[4-(trifluoromethyl)phenyl]propanoyl]-2-(methoxymethyl)-1H-pyrimidin-6-one (PubChem CID 161330431) has the molecular formula C19H19F3N2O3 and a molecular weight of 380.37 g/mol. Its IUPAC name is 4-[(3R)-3-cyclopropyl-3-[4-(trifluoromethyl)phenyl]propanoyl]-2-(methoxymethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(3R)-3-cyclopropyl-3-[4-(trifluoromethyl)phenyl]propanoyl]-2-(methoxymethyl)-1H-pyrimidin-6-one
PubChem CID161330431
Molecular FormulaC19H19F3N2O3
Molecular Weight380.37 g/mol
Exact Mass380.13
IUPAC Name4-[(3R)-3-cyclopropyl-3-[4-(trifluoromethyl)phenyl]propanoyl]-2-(methoxymethyl)-1H-pyrimidin-6-one
SMILESCOCc1nc(C(=O)C[C@@H](c2ccc(C(F)(F)F)cc2)C2CC2)cc(=O)[nH]1
InChIInChI=1S/C19H19F3N2O3/c1-27-10-17-23-15(9-18(26)24-17)16(25)8-14(11-2-3-11)12-4-6-13(7-5-12)19(20,21)22/h4-7,9,11,14H,2-3,8,10H2,1H3,(H,23,24,26)/t14-/m1/s1
InChIKeyVLIOOHSKLGKSGH-CQSZACIVSA-N
XLogP3.70
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.37
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-cyclopropyl-3-[4-(trifluoromethyl)phenyl]propanoyl]-2-(methoxymethyl)-1H-pyrimidin-6-one?
The IUPAC name of 4-[(3R)-3-cyclopropyl-3-[4-(trifluoromethyl)phenyl]propanoyl]-2-(methoxymethyl)-1H-pyrimidin-6-one (CID 161330431) is 4-[(3R)-3-cyclopropyl-3-[4-(trifluoromethyl)phenyl]propanoyl]-2-(methoxymethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(3R)-3-cyclopropyl-3-[4-(trifluoromethyl)phenyl]propanoyl]-2-(methoxymethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(3R)-3-cyclopropyl-3-[4-(trifluoromethyl)phenyl]propanoyl]-2-(methoxymethyl)-1H-pyrimidin-6-one is COCc1nc(C(=O)C[C@@H](c2ccc(C(F)(F)F)cc2)C2CC2)cc(=O)[nH]1.
What is the InChIKey of 4-[(3R)-3-cyclopropyl-3-[4-(trifluoromethyl)phenyl]propanoyl]-2-(methoxymethyl)-1H-pyrimidin-6-one?
The InChIKey is VLIOOHSKLGKSGH-CQSZACIVSA-N. The full InChI is InChI=1S/C19H19F3N2O3/c1-27-10-17-23-15(9-18(26)24-17)16(25)8-14(11-2-3-11)12-4-6-13(7-5-12)19(20,21)22/h4-7,9,11,14H,2-3,8,10H2,1H3,(H,23,24,26)/t14-/m1/s1.
What are the key properties of 4-[(3R)-3-cyclopropyl-3-[4-(trifluoromethyl)phenyl]propanoyl]-2-(methoxymethyl)-1H-pyrimidin-6-one?
4-[(3R)-3-cyclopropyl-3-[4-(trifluoromethyl)phenyl]propanoyl]-2-(methoxymethyl)-1H-pyrimidin-6-one has a molecular weight of 380.37 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-cyclopropyl-3-[4-(trifluoromethyl)phenyl]propanoyl]-2-(methoxymethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 161330431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).