4-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-methyl-6-N-(2-methylpropyl)pyrimidine-4,6-diamine

C16H18ClF3N4 — CID 112868173

IUPAC4-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-methyl-6-N-(2-methylpropyl)pyrimidine-4,6-diamine
SMILESCc1nc(NCC(C)C)cc(Nc2cc(C(F)(F)F)ccc2Cl)n1
InChIInChI=1S/C16H18ClF3N4/c1-9(2)8-21-14-7-15(23-10(3)22-14)24-13-6-11(16(18,19)20)4-5-12(13)17/h4-7,9H,8H2,1-3H3,(H2,21,22,23,24)
InChIKeyKRRRKNWFORSIEK-UHFFFAOYSA-N
MW358.80 g/mol
LogP5.27
Rot. Bonds5

About 4-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-methyl-6-N-(2-methylpropyl)pyrimidine-4,6-diamine

4-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-methyl-6-N-(2-methylpropyl)pyrimidine-4,6-diamine (PubChem CID 112868173) has the molecular formula C16H18ClF3N4 and a molecular weight of 358.80 g/mol. Its IUPAC name is 4-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-methyl-6-N-(2-methylpropyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-methyl-6-N-(2-methylpropyl)pyrimidine-4,6-diamine
PubChem CID112868173
Molecular FormulaC16H18ClF3N4
Molecular Weight358.80 g/mol
Exact Mass358.12
IUPAC Name4-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-methyl-6-N-(2-methylpropyl)pyrimidine-4,6-diamine
SMILESCc1nc(NCC(C)C)cc(Nc2cc(C(F)(F)F)ccc2Cl)n1
InChIInChI=1S/C16H18ClF3N4/c1-9(2)8-21-14-7-15(23-10(3)22-14)24-13-6-11(16(18,19)20)4-5-12(13)17/h4-7,9H,8H2,1-3H3,(H2,21,22,23,24)
InChIKeyKRRRKNWFORSIEK-UHFFFAOYSA-N
XLogP5.27
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.80
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-methyl-4-N-propan-2-ylpyrimidine-4,6-diamine
CID 112867399
[6-[2-chloro-5-(trifluoromethyl)anilino]-2-methylpyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109363729
4-N-(5-chloro-2-methoxyphenyl)-2-methyl-6-N-(2-methylpropyl)pyrimidine-4,6-diamine
CID 112868148
N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(2-methylpropylamino)pyrimidine-4-carboxamide
CID 109340340
4-N-(2,3-dimethylphenyl)-2-methyl-6-N-(2-methylpropyl)pyrimidine-4,6-diamine
CID 112868124
4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-methyl-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine
CID 112919984
4-N-(3-chloro-4-methoxyphenyl)-2-methyl-6-N-(2-methylpropyl)pyrimidine-4,6-diamine
CID 112868147
4-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-N-ethylpyrimidine-2,4-diamine
CID 80738081
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-methyl-6-(propylamino)pyrimidine-4-carboxamide
CID 109360128
4-N-butan-2-yl-2-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-methylpyrimidine-2,4-diamine
CID 112908993
5-N-butan-2-yl-3-N-[2-chloro-5-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112940799
N-[2-chloro-5-(trifluoromethyl)phenyl]-5-(2-methylpropylamino)pyridine-2-carboxamide
CID 109181346

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-methyl-6-N-(2-methylpropyl)pyrimidine-4,6-diamine?
The IUPAC name of 4-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-methyl-6-N-(2-methylpropyl)pyrimidine-4,6-diamine (CID 112868173) is 4-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-methyl-6-N-(2-methylpropyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-methyl-6-N-(2-methylpropyl)pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-methyl-6-N-(2-methylpropyl)pyrimidine-4,6-diamine is Cc1nc(NCC(C)C)cc(Nc2cc(C(F)(F)F)ccc2Cl)n1.
What is the InChIKey of 4-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-methyl-6-N-(2-methylpropyl)pyrimidine-4,6-diamine?
The InChIKey is KRRRKNWFORSIEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClF3N4/c1-9(2)8-21-14-7-15(23-10(3)22-14)24-13-6-11(16(18,19)20)4-5-12(13)17/h4-7,9H,8H2,1-3H3,(H2,21,22,23,24).
What are the key properties of 4-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-methyl-6-N-(2-methylpropyl)pyrimidine-4,6-diamine?
4-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-methyl-6-N-(2-methylpropyl)pyrimidine-4,6-diamine has a molecular weight of 358.80 g/mol, XLogP of 5.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-methyl-6-N-(2-methylpropyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 112868173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).