4-N-butan-2-yl-2-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-methylpyrimidine-2,4-diamine

C16H18ClF3N4 — CID 112908993

IUPAC4-N-butan-2-yl-2-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-methylpyrimidine-2,4-diamine
SMILESCCC(C)Nc1cc(C)nc(Nc2cc(C(F)(F)F)ccc2Cl)n1
InChIInChI=1S/C16H18ClF3N4/c1-4-9(2)21-14-7-10(3)22-15(24-14)23-13-8-11(16(18,19)20)5-6-12(13)17/h5-9H,4H2,1-3H3,(H2,21,22,23,24)
InChIKeyKCSPODOUWJHNPF-UHFFFAOYSA-N
MW358.80 g/mol
LogP5.41
Rot. Bonds5

About 4-N-butan-2-yl-2-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-methylpyrimidine-2,4-diamine

4-N-butan-2-yl-2-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-methylpyrimidine-2,4-diamine (PubChem CID 112908993) has the molecular formula C16H18ClF3N4 and a molecular weight of 358.80 g/mol. Its IUPAC name is 4-N-butan-2-yl-2-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-butan-2-yl-2-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-methylpyrimidine-2,4-diamine
PubChem CID112908993
Molecular FormulaC16H18ClF3N4
Molecular Weight358.80 g/mol
Exact Mass358.12
IUPAC Name4-N-butan-2-yl-2-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-methylpyrimidine-2,4-diamine
SMILESCCC(C)Nc1cc(C)nc(Nc2cc(C(F)(F)F)ccc2Cl)n1
InChIInChI=1S/C16H18ClF3N4/c1-4-9(2)21-14-7-10(3)22-15(24-14)23-13-8-11(16(18,19)20)5-6-12(13)17/h5-9H,4H2,1-3H3,(H2,21,22,23,24)
InChIKeyKCSPODOUWJHNPF-UHFFFAOYSA-N
XLogP5.41
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 ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-N-butan-2-yl-3-N-[2-chloro-5-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112940799
4-N-butan-2-yl-2-N-(2-fluorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112908956
4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-methyl-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine
CID 112919984
4-N-butan-2-yl-6-N-[2-chloro-5-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
CID 22541308
6-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-methyl-4-N-propan-2-ylpyrimidine-4,6-diamine
CID 112867399
2-N-butan-2-yl-6-methyl-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112909173
4-N-butan-2-yl-2-N-(2,6-difluorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112909035
2-N-butan-2-yl-4-N-(3-chloro-4-methylphenyl)-6-methylpyrimidine-2,4-diamine
CID 112909155
2-N-(4-bromophenyl)-4-N-butan-2-yl-6-methylpyrimidine-2,4-diamine
CID 112908969
4-N-butan-2-yl-2-N-(2,5-dichlorophenyl)pyrimidine-2,4-diamine
CID 112883648
4-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-N-ethylpyrimidine-2,4-diamine
CID 80738081
2-N-butan-2-yl-4-N-(2-fluorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112909147

Frequently Asked Questions

What is the IUPAC name of 4-N-butan-2-yl-2-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-methylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-butan-2-yl-2-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-methylpyrimidine-2,4-diamine (CID 112908993) is 4-N-butan-2-yl-2-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-butan-2-yl-2-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-methylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-butan-2-yl-2-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-methylpyrimidine-2,4-diamine is CCC(C)Nc1cc(C)nc(Nc2cc(C(F)(F)F)ccc2Cl)n1.
What is the InChIKey of 4-N-butan-2-yl-2-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-methylpyrimidine-2,4-diamine?
The InChIKey is KCSPODOUWJHNPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClF3N4/c1-4-9(2)21-14-7-10(3)22-15(24-14)23-13-8-11(16(18,19)20)5-6-12(13)17/h5-9H,4H2,1-3H3,(H2,21,22,23,24).
What are the key properties of 4-N-butan-2-yl-2-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-methylpyrimidine-2,4-diamine?
4-N-butan-2-yl-2-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-methylpyrimidine-2,4-diamine has a molecular weight of 358.80 g/mol, XLogP of 5.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-butan-2-yl-2-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 112908993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).