5-chloro-4-[methyl(propan-2-yl)amino]-1H-pyrimidin-6-one

C8H12ClN3O — CID 136970685

IUPAC5-chloro-4-[methyl(propan-2-yl)amino]-1H-pyrimidin-6-one
SMILESCC(C)N(C)c1nc[nH]c(=O)c1Cl
InChIInChI=1S/C8H12ClN3O/c1-5(2)12(3)7-6(9)8(13)11-4-10-7/h4-5H,1-3H3,(H,10,11,13)
InChIKeyOUPBJRLVFBRQIT-UHFFFAOYSA-N
MW201.66 g/mol
LogP1.27
Rot. Bonds2

About 5-chloro-4-[methyl(propan-2-yl)amino]-1H-pyrimidin-6-one

5-chloro-4-[methyl(propan-2-yl)amino]-1H-pyrimidin-6-one (PubChem CID 136970685) has the molecular formula C8H12ClN3O and a molecular weight of 201.66 g/mol. Its IUPAC name is 5-chloro-4-[methyl(propan-2-yl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-[methyl(propan-2-yl)amino]-1H-pyrimidin-6-one
PubChem CID136970685
Molecular FormulaC8H12ClN3O
Molecular Weight201.66 g/mol
Exact Mass201.07
IUPAC Name5-chloro-4-[methyl(propan-2-yl)amino]-1H-pyrimidin-6-one
SMILESCC(C)N(C)c1nc[nH]c(=O)c1Cl
InChIInChI=1S/C8H12ClN3O/c1-5(2)12(3)7-6(9)8(13)11-4-10-7/h4-5H,1-3H3,(H,10,11,13)
InChIKeyOUPBJRLVFBRQIT-UHFFFAOYSA-N
XLogP1.27
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.66
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-4-(4,4,4-trifluorobutan-2-ylamino)-1H-pyrimidin-6-one
CID 136786686
5-chloro-4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one
CID 136971131
5-chloro-4-[propyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one
CID 136971134
5-chloro-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one
CID 136971137
5-chloro-4-[methyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one
CID 137009209
5-chloro-4-[ethyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one
CID 137009242
5-chloro-4-[methyl(3,3,3-trifluoropropyl)amino]-1H-pyrimidin-6-one
CID 137009782
5-chloro-4-[2,2-difluoroethyl(methyl)amino]-1H-pyrimidin-6-one
CID 137009951
5-chloro-4-(1,1-difluoropropan-2-ylamino)-1H-pyrimidin-6-one
CID 137259116
5-chloro-4-(2,4-dimethylpiperazin-1-yl)-1H-pyrimidin-6-one
CID 136726426
5-chloro-4-[3-(diethylamino)propyl-ethylamino]-1H-pyrimidin-6-one
CID 136752198
5-chloro-4-[1-(dimethylamino)propan-2-yl-ethylamino]-1H-pyrimidin-6-one
CID 136800370

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[methyl(propan-2-yl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-[methyl(propan-2-yl)amino]-1H-pyrimidin-6-one (CID 136970685) is 5-chloro-4-[methyl(propan-2-yl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-[methyl(propan-2-yl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-[methyl(propan-2-yl)amino]-1H-pyrimidin-6-one is CC(C)N(C)c1nc[nH]c(=O)c1Cl.
What is the InChIKey of 5-chloro-4-[methyl(propan-2-yl)amino]-1H-pyrimidin-6-one?
The InChIKey is OUPBJRLVFBRQIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClN3O/c1-5(2)12(3)7-6(9)8(13)11-4-10-7/h4-5H,1-3H3,(H,10,11,13).
What are the key properties of 5-chloro-4-[methyl(propan-2-yl)amino]-1H-pyrimidin-6-one?
5-chloro-4-[methyl(propan-2-yl)amino]-1H-pyrimidin-6-one has a molecular weight of 201.66 g/mol, XLogP of 1.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[methyl(propan-2-yl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136970685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).