6-chloro-2-propan-2-yl-3-[(4-propan-2-ylphenyl)methyl]pyrimidin-4-one

C17H21ClN2O — CID 114584954

IUPAC6-chloro-2-propan-2-yl-3-[(4-propan-2-ylphenyl)methyl]pyrimidin-4-one
SMILESCC(C)c1ccc(Cn2c(C(C)C)nc(Cl)cc2=O)cc1
InChIInChI=1S/C17H21ClN2O/c1-11(2)14-7-5-13(6-8-14)10-20-16(21)9-15(18)19-17(20)12(3)4/h5-9,11-12H,10H2,1-4H3
InChIKeyFJPXIBACNSASIC-UHFFFAOYSA-N
MW304.82 g/mol
LogP4.19
Rot. Bonds4

About 6-chloro-2-propan-2-yl-3-[(4-propan-2-ylphenyl)methyl]pyrimidin-4-one

6-chloro-2-propan-2-yl-3-[(4-propan-2-ylphenyl)methyl]pyrimidin-4-one (PubChem CID 114584954) has the molecular formula C17H21ClN2O and a molecular weight of 304.82 g/mol. Its IUPAC name is 6-chloro-2-propan-2-yl-3-[(4-propan-2-ylphenyl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-2-propan-2-yl-3-[(4-propan-2-ylphenyl)methyl]pyrimidin-4-one
PubChem CID114584954
Molecular FormulaC17H21ClN2O
Molecular Weight304.82 g/mol
Exact Mass304.13
IUPAC Name6-chloro-2-propan-2-yl-3-[(4-propan-2-ylphenyl)methyl]pyrimidin-4-one
SMILESCC(C)c1ccc(Cn2c(C(C)C)nc(Cl)cc2=O)cc1
InChIInChI=1S/C17H21ClN2O/c1-11(2)14-7-5-13(6-8-14)10-20-16(21)9-15(18)19-17(20)12(3)4/h5-9,11-12H,10H2,1-4H3
InChIKeyFJPXIBACNSASIC-UHFFFAOYSA-N
XLogP4.19
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.82
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-chloro-3-ethyl-2-propan-2-ylpyrimidin-4-one
CID 114584956
4-[(4-chloro-6-oxo-2-propan-2-ylpyrimidin-1-yl)methyl]pyridine-2-carbonitrile
CID 114585024
6-chloro-2-propan-2-yl-3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyrimidin-4-one
CID 114584893
6-chloro-3-[(5-chloro-2-methoxyphenyl)methyl]-2-propan-2-ylpyrimidin-4-one
CID 114584989
3-(1,3-benzothiazol-2-ylmethyl)-6-chloro-2-propan-2-ylpyrimidin-4-one
CID 114585062
6-chloro-3-[2-(2-methylpyrazol-3-yl)ethyl]-2-propan-2-ylpyrimidin-4-one
CID 103013478
6-chloro-3-[(5-nitrofuran-2-yl)methyl]-2-propan-2-ylpyrimidin-4-one
CID 114585084
6-chloro-3-(4,4-dimethylpentyl)-2-propan-2-ylpyrimidin-4-one
CID 114210085
6-chloro-3-(3-chloro-2-methylprop-2-enyl)-2-propan-2-ylpyrimidin-4-one
CID 106439758
6-chloro-3-(cyclobutylmethyl)-2-propan-2-ylpyrimidin-4-one
CID 114584988
6-chloro-3-(5-hydroxypentyl)-2-propan-2-ylpyrimidin-4-one
CID 114584966
6-chloro-3-[2-(2-oxo-1-pyridinyl)ethyl]-2-propan-2-ylpyrimidin-4-one
CID 114584994

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-propan-2-yl-3-[(4-propan-2-ylphenyl)methyl]pyrimidin-4-one?
The IUPAC name of 6-chloro-2-propan-2-yl-3-[(4-propan-2-ylphenyl)methyl]pyrimidin-4-one (CID 114584954) is 6-chloro-2-propan-2-yl-3-[(4-propan-2-ylphenyl)methyl]pyrimidin-4-one.
What is the SMILES notation for 6-chloro-2-propan-2-yl-3-[(4-propan-2-ylphenyl)methyl]pyrimidin-4-one?
The canonical SMILES for 6-chloro-2-propan-2-yl-3-[(4-propan-2-ylphenyl)methyl]pyrimidin-4-one is CC(C)c1ccc(Cn2c(C(C)C)nc(Cl)cc2=O)cc1.
What is the InChIKey of 6-chloro-2-propan-2-yl-3-[(4-propan-2-ylphenyl)methyl]pyrimidin-4-one?
The InChIKey is FJPXIBACNSASIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O/c1-11(2)14-7-5-13(6-8-14)10-20-16(21)9-15(18)19-17(20)12(3)4/h5-9,11-12H,10H2,1-4H3.
What are the key properties of 6-chloro-2-propan-2-yl-3-[(4-propan-2-ylphenyl)methyl]pyrimidin-4-one?
6-chloro-2-propan-2-yl-3-[(4-propan-2-ylphenyl)methyl]pyrimidin-4-one has a molecular weight of 304.82 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-propan-2-yl-3-[(4-propan-2-ylphenyl)methyl]pyrimidin-4-one is sourced from PubChem (CID 114584954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).