1-(3-chloro-4-fluorophenyl)-2-(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)ethanone

C14H16ClFN2O — CID 91181973

IUPAC1-(3-chloro-4-fluorophenyl)-2-(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)ethanone
SMILESCC1(C)CN=C(CC(=O)c2ccc(F)c(Cl)c2)NC1
InChIInChI=1S/C14H16ClFN2O/c1-14(2)7-17-13(18-8-14)6-12(19)9-3-4-11(16)10(15)5-9/h3-5H,6-8H2,1-2H3,(H,17,18)
InChIKeyFPCIVOQHYWTCNK-UHFFFAOYSA-N
MW282.75 g/mol
LogP3.08
Rot. Bonds3

About 1-(3-chloro-4-fluorophenyl)-2-(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)ethanone

1-(3-chloro-4-fluorophenyl)-2-(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)ethanone (PubChem CID 91181973) has the molecular formula C14H16ClFN2O and a molecular weight of 282.75 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-2-(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)ethanone.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-2-(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)ethanone
PubChem CID91181973
Molecular FormulaC14H16ClFN2O
Molecular Weight282.75 g/mol
Exact Mass282.09
IUPAC Name1-(3-chloro-4-fluorophenyl)-2-(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)ethanone
SMILESCC1(C)CN=C(CC(=O)c2ccc(F)c(Cl)c2)NC1
InChIInChI=1S/C14H16ClFN2O/c1-14(2)7-17-13(18-8-14)6-12(19)9-3-4-11(16)10(15)5-9/h3-5H,6-8H2,1-2H3,(H,17,18)
InChIKeyFPCIVOQHYWTCNK-UHFFFAOYSA-N
XLogP3.08
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.75
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-2-(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)ethanone?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-2-(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)ethanone (CID 91181973) is 1-(3-chloro-4-fluorophenyl)-2-(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)ethanone.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-2-(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)ethanone?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-2-(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)ethanone is CC1(C)CN=C(CC(=O)c2ccc(F)c(Cl)c2)NC1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-2-(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)ethanone?
The InChIKey is FPCIVOQHYWTCNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClFN2O/c1-14(2)7-17-13(18-8-14)6-12(19)9-3-4-11(16)10(15)5-9/h3-5H,6-8H2,1-2H3,(H,17,18).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-2-(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)ethanone?
1-(3-chloro-4-fluorophenyl)-2-(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)ethanone has a molecular weight of 282.75 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-2-(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)ethanone is sourced from PubChem (CID 91181973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).