2-tert-butyl-4-(4-chloro-3-methoxyphenyl)-1H-pyrimidin-6-one

C15H17ClN2O2 — CID 136769429

IUPAC2-tert-butyl-4-(4-chloro-3-methoxyphenyl)-1H-pyrimidin-6-one
SMILESCOc1cc(-c2cc(=O)[nH]c(C(C)(C)C)n2)ccc1Cl
InChIInChI=1S/C15H17ClN2O2/c1-15(2,3)14-17-11(8-13(19)18-14)9-5-6-10(16)12(7-9)20-4/h5-8H,1-4H3,(H,17,18,19)
InChIKeyIJZUDNAETYTMCG-UHFFFAOYSA-N
MW292.77 g/mol
LogP3.40
Rot. Bonds2

About 2-tert-butyl-4-(4-chloro-3-methoxyphenyl)-1H-pyrimidin-6-one

2-tert-butyl-4-(4-chloro-3-methoxyphenyl)-1H-pyrimidin-6-one (PubChem CID 136769429) has the molecular formula C15H17ClN2O2 and a molecular weight of 292.77 g/mol. Its IUPAC name is 2-tert-butyl-4-(4-chloro-3-methoxyphenyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-tert-butyl-4-(4-chloro-3-methoxyphenyl)-1H-pyrimidin-6-one
PubChem CID136769429
Molecular FormulaC15H17ClN2O2
Molecular Weight292.77 g/mol
Exact Mass292.10
IUPAC Name2-tert-butyl-4-(4-chloro-3-methoxyphenyl)-1H-pyrimidin-6-one
SMILESCOc1cc(-c2cc(=O)[nH]c(C(C)(C)C)n2)ccc1Cl
InChIInChI=1S/C15H17ClN2O2/c1-15(2,3)14-17-11(8-13(19)18-14)9-5-6-10(16)12(7-9)20-4/h5-8H,1-4H3,(H,17,18,19)
InChIKeyIJZUDNAETYTMCG-UHFFFAOYSA-N
XLogP3.40
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.77
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-tert-butyl-4-(4-tert-butylphenyl)-1H-pyrimidin-6-one
CID 136692476
4-(4-chloro-3-methoxyphenyl)-1H-pyrimidin-6-one
CID 136769438
2-tert-butyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrimidin-6-one
CID 136692120
1-chloro-4-(4-chloro-3-methoxyphenyl)-2-methoxybenzene
CID 800758
2-tert-butyl-4-(4-cyclobutylphenyl)-1H-pyrimidin-6-one
CID 136770161
5-tert-butyl-N-(4-chloro-3-methoxyphenyl)-1H-1,2,4-triazole-3-carboxamide
CID 107622808
4-chloro-6-(4-chloro-3-methoxyphenyl)-2-ethylpyrimidine
CID 80935506
4-(3-methoxyphenyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136802817
2-[5-(4-chloro-3-methoxyphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-3-yl]acetic acid
CID 90110510
5-(4-chloro-3-methoxyphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 90109319
5-(4-chloro-3-methoxyphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 90110904
2-(4-chloro-2,5-dimethoxyanilino)-4-phenyl-1H-pyrimidin-6-one
CID 136778551

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-(4-chloro-3-methoxyphenyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-tert-butyl-4-(4-chloro-3-methoxyphenyl)-1H-pyrimidin-6-one (CID 136769429) is 2-tert-butyl-4-(4-chloro-3-methoxyphenyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-tert-butyl-4-(4-chloro-3-methoxyphenyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-tert-butyl-4-(4-chloro-3-methoxyphenyl)-1H-pyrimidin-6-one is COc1cc(-c2cc(=O)[nH]c(C(C)(C)C)n2)ccc1Cl.
What is the InChIKey of 2-tert-butyl-4-(4-chloro-3-methoxyphenyl)-1H-pyrimidin-6-one?
The InChIKey is IJZUDNAETYTMCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O2/c1-15(2,3)14-17-11(8-13(19)18-14)9-5-6-10(16)12(7-9)20-4/h5-8H,1-4H3,(H,17,18,19).
What are the key properties of 2-tert-butyl-4-(4-chloro-3-methoxyphenyl)-1H-pyrimidin-6-one?
2-tert-butyl-4-(4-chloro-3-methoxyphenyl)-1H-pyrimidin-6-one has a molecular weight of 292.77 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-(4-chloro-3-methoxyphenyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136769429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).