1-[4-(2-chlorophenyl)-2-(3-fluoro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidin-5-yl]ethanone

C18H15ClFN3O — CID 20626175

IUPAC1-[4-(2-chlorophenyl)-2-(3-fluoro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidin-5-yl]ethanone
SMILESCC(=O)C1=C(C)NC(c2ncccc2F)=NC1c1ccccc1Cl
InChIInChI=1S/C18H15ClFN3O/c1-10-15(11(2)24)16(12-6-3-4-7-13(12)19)23-18(22-10)17-14(20)8-5-9-21-17/h3-9,16H,1-2H3,(H,22,23)
InChIKeyDZRGOILXPTYQGD-UHFFFAOYSA-N
MW343.79 g/mol
LogP3.83
Rot. Bonds3

About 1-[4-(2-chlorophenyl)-2-(3-fluoro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidin-5-yl]ethanone

1-[4-(2-chlorophenyl)-2-(3-fluoro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidin-5-yl]ethanone (PubChem CID 20626175) has the molecular formula C18H15ClFN3O and a molecular weight of 343.79 g/mol. Its IUPAC name is 1-[4-(2-chlorophenyl)-2-(3-fluoro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[4-(2-chlorophenyl)-2-(3-fluoro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidin-5-yl]ethanone
PubChem CID20626175
Molecular FormulaC18H15ClFN3O
Molecular Weight343.79 g/mol
Exact Mass343.09
IUPAC Name1-[4-(2-chlorophenyl)-2-(3-fluoro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidin-5-yl]ethanone
SMILESCC(=O)C1=C(C)NC(c2ncccc2F)=NC1c1ccccc1Cl
InChIInChI=1S/C18H15ClFN3O/c1-10-15(11(2)24)16(12-6-3-4-7-13(12)19)23-18(22-10)17-14(20)8-5-9-21-17/h3-9,16H,1-2H3,(H,22,23)
InChIKeyDZRGOILXPTYQGD-UHFFFAOYSA-N
XLogP3.83
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.79
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-chlorophenyl)-2-(3-fluoro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidin-5-yl]ethanone?
The IUPAC name of 1-[4-(2-chlorophenyl)-2-(3-fluoro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidin-5-yl]ethanone (CID 20626175) is 1-[4-(2-chlorophenyl)-2-(3-fluoro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[4-(2-chlorophenyl)-2-(3-fluoro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[4-(2-chlorophenyl)-2-(3-fluoro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidin-5-yl]ethanone is CC(=O)C1=C(C)NC(c2ncccc2F)=NC1c1ccccc1Cl.
What is the InChIKey of 1-[4-(2-chlorophenyl)-2-(3-fluoro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidin-5-yl]ethanone?
The InChIKey is DZRGOILXPTYQGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFN3O/c1-10-15(11(2)24)16(12-6-3-4-7-13(12)19)23-18(22-10)17-14(20)8-5-9-21-17/h3-9,16H,1-2H3,(H,22,23).
What are the key properties of 1-[4-(2-chlorophenyl)-2-(3-fluoro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidin-5-yl]ethanone?
1-[4-(2-chlorophenyl)-2-(3-fluoro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidin-5-yl]ethanone has a molecular weight of 343.79 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-chlorophenyl)-2-(3-fluoro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidin-5-yl]ethanone is sourced from PubChem (CID 20626175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).