(4R)-4-(4-methoxyphenyl)-5-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-pyrimidin-2-one

C13H11F3N2O3 — CID 97309068

IUPAC(4R)-4-(4-methoxyphenyl)-5-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-pyrimidin-2-one
SMILESCOc1ccc([C@H]2NC(=O)NC=C2C(=O)C(F)(F)F)cc1
InChIInChI=1S/C13H11F3N2O3/c1-21-8-4-2-7(3-5-8)10-9(6-17-12(20)18-10)11(19)13(14,15)16/h2-6,10H,1H3,(H2,17,18,20)/t10-/m1/s1
InChIKeyAGWQNRGLRCCEFO-SNVBAGLBSA-N
MW300.24 g/mol
LogP2.06
Rot. Bonds3

About (4R)-4-(4-methoxyphenyl)-5-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-pyrimidin-2-one

(4R)-4-(4-methoxyphenyl)-5-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-pyrimidin-2-one (PubChem CID 97309068) has the molecular formula C13H11F3N2O3 and a molecular weight of 300.24 g/mol. Its IUPAC name is (4R)-4-(4-methoxyphenyl)-5-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-pyrimidin-2-one.

Molecular Properties

Compound Name(4R)-4-(4-methoxyphenyl)-5-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-pyrimidin-2-one
PubChem CID97309068
Molecular FormulaC13H11F3N2O3
Molecular Weight300.24 g/mol
Exact Mass300.07
IUPAC Name(4R)-4-(4-methoxyphenyl)-5-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-pyrimidin-2-one
SMILESCOc1ccc([C@H]2NC(=O)NC=C2C(=O)C(F)(F)F)cc1
InChIInChI=1S/C13H11F3N2O3/c1-21-8-4-2-7(3-5-8)10-9(6-17-12(20)18-10)11(19)13(14,15)16/h2-6,10H,1H3,(H2,17,18,20)/t10-/m1/s1
InChIKeyAGWQNRGLRCCEFO-SNVBAGLBSA-N
XLogP2.06
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.24
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-(4-methoxyphenyl)-5-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-pyrimidin-2-one?
The IUPAC name of (4R)-4-(4-methoxyphenyl)-5-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-pyrimidin-2-one (CID 97309068) is (4R)-4-(4-methoxyphenyl)-5-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-pyrimidin-2-one.
What is the SMILES notation for (4R)-4-(4-methoxyphenyl)-5-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-pyrimidin-2-one?
The canonical SMILES for (4R)-4-(4-methoxyphenyl)-5-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-pyrimidin-2-one is COc1ccc([C@H]2NC(=O)NC=C2C(=O)C(F)(F)F)cc1.
What is the InChIKey of (4R)-4-(4-methoxyphenyl)-5-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-pyrimidin-2-one?
The InChIKey is AGWQNRGLRCCEFO-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H11F3N2O3/c1-21-8-4-2-7(3-5-8)10-9(6-17-12(20)18-10)11(19)13(14,15)16/h2-6,10H,1H3,(H2,17,18,20)/t10-/m1/s1.
What are the key properties of (4R)-4-(4-methoxyphenyl)-5-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-pyrimidin-2-one?
(4R)-4-(4-methoxyphenyl)-5-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-pyrimidin-2-one has a molecular weight of 300.24 g/mol, XLogP of 2.06, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(4-methoxyphenyl)-5-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-pyrimidin-2-one is sourced from PubChem (CID 97309068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).