4-[benzyl(methyl)amino]-5-chloro-1H-pyrimidin-6-one

C12H12ClN3O — CID 136970695

IUPAC4-[benzyl(methyl)amino]-5-chloro-1H-pyrimidin-6-one
SMILESCN(Cc1ccccc1)c1nc[nH]c(=O)c1Cl
InChIInChI=1S/C12H12ClN3O/c1-16(7-9-5-3-2-4-6-9)11-10(13)12(17)15-8-14-11/h2-6,8H,7H2,1H3,(H,14,15,17)
InChIKeyPUESBRNGEKSPPH-UHFFFAOYSA-N
MW249.70 g/mol
LogP2.06
Rot. Bonds3

About 4-[benzyl(methyl)amino]-5-chloro-1H-pyrimidin-6-one

4-[benzyl(methyl)amino]-5-chloro-1H-pyrimidin-6-one (PubChem CID 136970695) has the molecular formula C12H12ClN3O and a molecular weight of 249.70 g/mol. Its IUPAC name is 4-[benzyl(methyl)amino]-5-chloro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[benzyl(methyl)amino]-5-chloro-1H-pyrimidin-6-one
PubChem CID136970695
Molecular FormulaC12H12ClN3O
Molecular Weight249.70 g/mol
Exact Mass249.07
IUPAC Name4-[benzyl(methyl)amino]-5-chloro-1H-pyrimidin-6-one
SMILESCN(Cc1ccccc1)c1nc[nH]c(=O)c1Cl
InChIInChI=1S/C12H12ClN3O/c1-16(7-9-5-3-2-4-6-9)11-10(13)12(17)15-8-14-11/h2-6,8H,7H2,1H3,(H,14,15,17)
InChIKeyPUESBRNGEKSPPH-UHFFFAOYSA-N
XLogP2.06
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.70
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-1H-pyrimidin-6-one
CID 136971007
5-chloro-4-[2,2-dimethylpropyl(methyl)amino]-1H-pyrimidin-6-one
CID 137009363
5-chloro-4-[2,2-difluoroethyl(methyl)amino]-1H-pyrimidin-6-one
CID 137009951
4-[butyl(methyl)amino]-5-chloro-1H-pyrimidin-6-one
CID 137009015
5-chloro-4-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]-1H-pyrimidin-6-one
CID 136971313
5-iodo-4-[methyl(pyridin-4-ylmethyl)amino]-1H-pyrimidin-6-one
CID 136993976
methyl 2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)-methylamino]acetate
CID 137007500
5-bromo-4-[(4-ethylphenyl)methyl-methylamino]-1H-pyrimidin-6-one
CID 136970837
4-[benzyl(ethyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136970724
5-chloro-4-[methyl(oxan-4-ylmethyl)amino]-1H-pyrimidin-6-one
CID 137009662
5-iodo-4-[(4-methoxyphenyl)methyl-methylamino]-1H-pyrimidin-6-one
CID 136970981
2-[benzyl(methyl)amino]-1,7-dihydropurin-6-one
CID 141084807

Frequently Asked Questions

What is the IUPAC name of 4-[benzyl(methyl)amino]-5-chloro-1H-pyrimidin-6-one?
The IUPAC name of 4-[benzyl(methyl)amino]-5-chloro-1H-pyrimidin-6-one (CID 136970695) is 4-[benzyl(methyl)amino]-5-chloro-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[benzyl(methyl)amino]-5-chloro-1H-pyrimidin-6-one?
The canonical SMILES for 4-[benzyl(methyl)amino]-5-chloro-1H-pyrimidin-6-one is CN(Cc1ccccc1)c1nc[nH]c(=O)c1Cl.
What is the InChIKey of 4-[benzyl(methyl)amino]-5-chloro-1H-pyrimidin-6-one?
The InChIKey is PUESBRNGEKSPPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O/c1-16(7-9-5-3-2-4-6-9)11-10(13)12(17)15-8-14-11/h2-6,8H,7H2,1H3,(H,14,15,17).
What are the key properties of 4-[benzyl(methyl)amino]-5-chloro-1H-pyrimidin-6-one?
4-[benzyl(methyl)amino]-5-chloro-1H-pyrimidin-6-one has a molecular weight of 249.70 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzyl(methyl)amino]-5-chloro-1H-pyrimidin-6-one is sourced from PubChem (CID 136970695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).