6-chloro-N-[2-(3,4-difluorophenyl)ethyl]-2-methoxypyrimidin-4-amine

C13H12ClF2N3O — CID 86240123

IUPAC6-chloro-N-[2-(3,4-difluorophenyl)ethyl]-2-methoxypyrimidin-4-amine
SMILESCOc1nc(Cl)cc(NCCc2ccc(F)c(F)c2)n1
InChIInChI=1S/C13H12ClF2N3O/c1-20-13-18-11(14)7-12(19-13)17-5-4-8-2-3-9(15)10(16)6-8/h2-3,6-7H,4-5H2,1H3,(H,17,18,19)
InChIKeyPCZQGDDEXXVMDU-UHFFFAOYSA-N
MW299.71 g/mol
LogP3.07
Rot. Bonds5

About 6-chloro-N-[2-(3,4-difluorophenyl)ethyl]-2-methoxypyrimidin-4-amine

6-chloro-N-[2-(3,4-difluorophenyl)ethyl]-2-methoxypyrimidin-4-amine (PubChem CID 86240123) has the molecular formula C13H12ClF2N3O and a molecular weight of 299.71 g/mol. Its IUPAC name is 6-chloro-N-[2-(3,4-difluorophenyl)ethyl]-2-methoxypyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-N-[2-(3,4-difluorophenyl)ethyl]-2-methoxypyrimidin-4-amine
PubChem CID86240123
Molecular FormulaC13H12ClF2N3O
Molecular Weight299.71 g/mol
Exact Mass299.06
IUPAC Name6-chloro-N-[2-(3,4-difluorophenyl)ethyl]-2-methoxypyrimidin-4-amine
SMILESCOc1nc(Cl)cc(NCCc2ccc(F)c(F)c2)n1
InChIInChI=1S/C13H12ClF2N3O/c1-20-13-18-11(14)7-12(19-13)17-5-4-8-2-3-9(15)10(16)6-8/h2-3,6-7H,4-5H2,1H3,(H,17,18,19)
InChIKeyPCZQGDDEXXVMDU-UHFFFAOYSA-N
XLogP3.07
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.71
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-Pyrimidinamine, 6-chloro-2-methyl-N-(phenylmethyl)-5-(2-propenyl)-
CID 854382
N-benzyl-4,6-difluoropyrimidin-2-amine
CID 748218
N-benzyl-6-chloropyrimidin-4-amine
CID 3771857
4-N,6-N-dimethyl-4-N-[(1S)-1-phenylethyl]pyrimidine-2,4,6-triamine
CID 155511596
N~4~-benzyl-6-fluoropyrimidine-2,4-diamine
CID 676906
N~4~-benzyl-6-chloro-N~4~-methyl-2,4-pyrimidinediamine
CID 1481936
[4-Chloro-6-(2,2,2-trifluoroethylamino)-5-(2,4,6-trifluorophenyl)pyrimidin-2-yl]-ethylcyanamide
CID 11373215
4-Chloro-6-[(2,2,2-trifluoroethyl)amino]-5-(2,4,6-trifluorophenyl)pyrimidin-2-yl(methyl)cyanamide
CID 11395341
4-Benzyl-2,6-diisobutylamino-pyrimidine
CID 25130896
[4-Chloro-6-(2,2,2-trifluoroethylamino)-5-(2,4,6-trifluorophenyl)pyrimidin-2-yl]-prop-2-enylcyanamide
CID 44425508
6-N-methyl-4-N-[(1S)-1-phenylethyl]pyrimidine-2,4,6-triamine
CID 155517275
N-(6-Chloro-2-phenyl-pyrimidin-4-yl)-guanidine: (Hydrochloride)
CID 44367502

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[2-(3,4-difluorophenyl)ethyl]-2-methoxypyrimidin-4-amine?
The IUPAC name of 6-chloro-N-[2-(3,4-difluorophenyl)ethyl]-2-methoxypyrimidin-4-amine (CID 86240123) is 6-chloro-N-[2-(3,4-difluorophenyl)ethyl]-2-methoxypyrimidin-4-amine.
What is the SMILES notation for 6-chloro-N-[2-(3,4-difluorophenyl)ethyl]-2-methoxypyrimidin-4-amine?
The canonical SMILES for 6-chloro-N-[2-(3,4-difluorophenyl)ethyl]-2-methoxypyrimidin-4-amine is COc1nc(Cl)cc(NCCc2ccc(F)c(F)c2)n1.
What is the InChIKey of 6-chloro-N-[2-(3,4-difluorophenyl)ethyl]-2-methoxypyrimidin-4-amine?
The InChIKey is PCZQGDDEXXVMDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF2N3O/c1-20-13-18-11(14)7-12(19-13)17-5-4-8-2-3-9(15)10(16)6-8/h2-3,6-7H,4-5H2,1H3,(H,17,18,19).
What are the key properties of 6-chloro-N-[2-(3,4-difluorophenyl)ethyl]-2-methoxypyrimidin-4-amine?
6-chloro-N-[2-(3,4-difluorophenyl)ethyl]-2-methoxypyrimidin-4-amine has a molecular weight of 299.71 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[2-(3,4-difluorophenyl)ethyl]-2-methoxypyrimidin-4-amine is sourced from PubChem (CID 86240123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).