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

C7H8ClF2N3O — CID 137009951

IUPAC5-chloro-4-[2,2-difluoroethyl(methyl)amino]-1H-pyrimidin-6-one
SMILESCN(CC(F)F)c1nc[nH]c(=O)c1Cl
InChIInChI=1S/C7H8ClF2N3O/c1-13(2-4(9)10)6-5(8)7(14)12-3-11-6/h3-4H,2H2,1H3,(H,11,12,14)
InChIKeyXIEZMKGFTGDXCW-UHFFFAOYSA-N
MW223.61 g/mol
LogP1.12
Rot. Bonds3

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

5-chloro-4-[2,2-difluoroethyl(methyl)amino]-1H-pyrimidin-6-one (PubChem CID 137009951) has the molecular formula C7H8ClF2N3O and a molecular weight of 223.61 g/mol. Its IUPAC name is 5-chloro-4-[2,2-difluoroethyl(methyl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-[2,2-difluoroethyl(methyl)amino]-1H-pyrimidin-6-one
PubChem CID137009951
Molecular FormulaC7H8ClF2N3O
Molecular Weight223.61 g/mol
Exact Mass223.03
IUPAC Name5-chloro-4-[2,2-difluoroethyl(methyl)amino]-1H-pyrimidin-6-one
SMILESCN(CC(F)F)c1nc[nH]c(=O)c1Cl
InChIInChI=1S/C7H8ClF2N3O/c1-13(2-4(9)10)6-5(8)7(14)12-3-11-6/h3-4H,2H2,1H3,(H,11,12,14)
InChIKeyXIEZMKGFTGDXCW-UHFFFAOYSA-N
XLogP1.12
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.61
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2,2-difluoroethyl(methyl)amino]-5-methoxy-1H-pyrimidin-6-one
CID 137009953
5-chloro-4-[2,2-dimethylpropyl(methyl)amino]-1H-pyrimidin-6-one
CID 137009363
4-[butyl(methyl)amino]-5-chloro-1H-pyrimidin-6-one
CID 137009015
4-[benzyl(methyl)amino]-5-chloro-1H-pyrimidin-6-one
CID 136970695
3-[2,2-difluoroethyl(methyl)amino]-1H-pyrazin-2-one
CID 114570348
methyl 2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)-methylamino]acetate
CID 137007500
5-chloro-4-[methyl(oxan-4-ylmethyl)amino]-1H-pyrimidin-6-one
CID 137009662
5-chloro-4-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]-1H-pyrimidin-6-one
CID 136971313
5-chloro-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-1H-pyrimidin-6-one
CID 137009644
5-chloro-4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-1H-pyrimidin-6-one
CID 136971007
5-chloro-4-[cycloheptyl(methyl)amino]-1H-pyrimidin-6-one
CID 136970851
5-chloro-4-(1-fluoroethyl)-1H-pyrimidin-6-one
CID 135440522

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[2,2-difluoroethyl(methyl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-[2,2-difluoroethyl(methyl)amino]-1H-pyrimidin-6-one (CID 137009951) is 5-chloro-4-[2,2-difluoroethyl(methyl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-[2,2-difluoroethyl(methyl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-[2,2-difluoroethyl(methyl)amino]-1H-pyrimidin-6-one is CN(CC(F)F)c1nc[nH]c(=O)c1Cl.
What is the InChIKey of 5-chloro-4-[2,2-difluoroethyl(methyl)amino]-1H-pyrimidin-6-one?
The InChIKey is XIEZMKGFTGDXCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClF2N3O/c1-13(2-4(9)10)6-5(8)7(14)12-3-11-6/h3-4H,2H2,1H3,(H,11,12,14).
What are the key properties of 5-chloro-4-[2,2-difluoroethyl(methyl)amino]-1H-pyrimidin-6-one?
5-chloro-4-[2,2-difluoroethyl(methyl)amino]-1H-pyrimidin-6-one has a molecular weight of 223.61 g/mol, XLogP of 1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[2,2-difluoroethyl(methyl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 137009951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).