2-chloro-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-6-(trifluoromethyl)pyrimidin-4-amine

C12H13ClF3N5 — CID 114562843

IUPAC2-chloro-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-6-(trifluoromethyl)pyrimidin-4-amine
SMILESCCc1nn(C)cc1CNc1cc(C(F)(F)F)nc(Cl)n1
InChIInChI=1S/C12H13ClF3N5/c1-3-8-7(6-21(2)20-8)5-17-10-4-9(12(14,15)16)18-11(13)19-10/h4,6H,3,5H2,1-2H3,(H,17,18,19)
InChIKeyNZXHVPVHHACYIB-UHFFFAOYSA-N
MW319.72 g/mol
LogP3.06
Rot. Bonds4

About 2-chloro-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-6-(trifluoromethyl)pyrimidin-4-amine

2-chloro-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-6-(trifluoromethyl)pyrimidin-4-amine (PubChem CID 114562843) has the molecular formula C12H13ClF3N5 and a molecular weight of 319.72 g/mol. Its IUPAC name is 2-chloro-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-6-(trifluoromethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-6-(trifluoromethyl)pyrimidin-4-amine
PubChem CID114562843
Molecular FormulaC12H13ClF3N5
Molecular Weight319.72 g/mol
Exact Mass319.08
IUPAC Name2-chloro-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-6-(trifluoromethyl)pyrimidin-4-amine
SMILESCCc1nn(C)cc1CNc1cc(C(F)(F)F)nc(Cl)n1
InChIInChI=1S/C12H13ClF3N5/c1-3-8-7(6-21(2)20-8)5-17-10-4-9(12(14,15)16)18-11(13)19-10/h4,6H,3,5H2,1-2H3,(H,17,18,19)
InChIKeyNZXHVPVHHACYIB-UHFFFAOYSA-N
XLogP3.06
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.72
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-pyridin-2-yl-6-(trifluoromethyl)pyrimidin-4-amine
CID 133444857
6-chloro-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-methylpyrimidin-4-amine
CID 112549981
2-chloro-N-[(1-methylpyrazol-3-yl)methyl]-6-(trifluoromethyl)pyrimidin-4-amine
CID 114562824
2-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-6-(trifluoromethyl)pyrimidin-4-amine
CID 106038126
2-tert-butyl-4-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]pyrimidine-4,6-diamine
CID 115991808
2-chloro-6-(trifluoromethyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrimidin-4-amine
CID 114562739
2-chloro-N-[(2,5-difluorophenyl)methyl]-6-(trifluoromethyl)pyrimidin-4-amine
CID 114562635
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-4-fluoro-3-(trifluoromethyl)aniline
CID 115989727
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-methyl-4,5-dihydroimidazol-2-amine
CID 120971957
3-chloro-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-5-fluoroaniline
CID 103894043
4-chloro-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-fluoroaniline
CID 112668861
N-[(2-bromo-5-fluorophenyl)methyl]-2-chloro-6-(trifluoromethyl)pyrimidin-4-amine
CID 106193620

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-6-(trifluoromethyl)pyrimidin-4-amine?
The IUPAC name of 2-chloro-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-6-(trifluoromethyl)pyrimidin-4-amine (CID 114562843) is 2-chloro-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-6-(trifluoromethyl)pyrimidin-4-amine.
What is the SMILES notation for 2-chloro-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-6-(trifluoromethyl)pyrimidin-4-amine?
The canonical SMILES for 2-chloro-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-6-(trifluoromethyl)pyrimidin-4-amine is CCc1nn(C)cc1CNc1cc(C(F)(F)F)nc(Cl)n1.
What is the InChIKey of 2-chloro-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-6-(trifluoromethyl)pyrimidin-4-amine?
The InChIKey is NZXHVPVHHACYIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF3N5/c1-3-8-7(6-21(2)20-8)5-17-10-4-9(12(14,15)16)18-11(13)19-10/h4,6H,3,5H2,1-2H3,(H,17,18,19).
What are the key properties of 2-chloro-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-6-(trifluoromethyl)pyrimidin-4-amine?
2-chloro-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-6-(trifluoromethyl)pyrimidin-4-amine has a molecular weight of 319.72 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-6-(trifluoromethyl)pyrimidin-4-amine is sourced from PubChem (CID 114562843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).