4-N-tert-butyl-6-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine

C15H16ClF3N4 — CID 112863845

IUPAC4-N-tert-butyl-6-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
SMILESCC(C)(C)Nc1cc(Nc2ccc(Cl)c(C(F)(F)F)c2)ncn1
InChIInChI=1S/C15H16ClF3N4/c1-14(2,3)23-13-7-12(20-8-21-13)22-9-4-5-11(16)10(6-9)15(17,18)19/h4-8H,1-3H3,(H2,20,21,22,23)
InChIKeyVYTSDRSZOBGSJN-UHFFFAOYSA-N
MW344.77 g/mol
LogP5.10
Rot. Bonds3

About 4-N-tert-butyl-6-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine

4-N-tert-butyl-6-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine (PubChem CID 112863845) has the molecular formula C15H16ClF3N4 and a molecular weight of 344.77 g/mol. Its IUPAC name is 4-N-tert-butyl-6-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-tert-butyl-6-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
PubChem CID112863845
Molecular FormulaC15H16ClF3N4
Molecular Weight344.77 g/mol
Exact Mass344.10
IUPAC Name4-N-tert-butyl-6-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
SMILESCC(C)(C)Nc1cc(Nc2ccc(Cl)c(C(F)(F)F)c2)ncn1
InChIInChI=1S/C15H16ClF3N4/c1-14(2,3)23-13-7-12(20-8-21-13)22-9-4-5-11(16)10(6-9)15(17,18)19/h4-8H,1-3H3,(H2,20,21,22,23)
InChIKeyVYTSDRSZOBGSJN-UHFFFAOYSA-N
XLogP5.10
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.77
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-N-tert-butyl-4-N-[4-chloro-3-(trifluoromethyl)phenyl]-6-methylpyrimidine-2,4-diamine
CID 112924846
4-N-tert-butyl-6-N-(3,4-dimethylphenyl)pyrimidine-4,6-diamine
CID 112863770
4-N-[4-bromo-3-(trifluoromethyl)phenyl]-6-N-methylpyrimidine-4,6-diamine
CID 80842036
6-[4-chloro-3-(trifluoromethyl)anilino]-N-cyclopropylpyrimidine-4-carboxamide
CID 109339391
6-chloro-4-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidine-4,5-diamine
CID 23477599
6-[4-chloro-3-(trifluoromethyl)anilino]-N-cyclopentylpyrimidine-4-carboxamide
CID 109341546
4-N-tert-butyl-6-N-(2-chlorophenyl)pyrimidine-4,6-diamine
CID 112863787
6-[4-chloro-3-(trifluoromethyl)anilino]-N-prop-2-enylpyrimidine-4-carboxamide
CID 109339784
N-tert-butyl-6-[4-chloro-3-(trifluoromethyl)anilino]-2-methylpyrimidine-4-carboxamide
CID 109373874
4-N-tert-butyl-6-N-(4-phenoxyphenyl)pyrimidine-4,6-diamine
CID 112863830
4-N-(2-chlorophenyl)-6-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
CID 19147954
6-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-(2,5-dichlorophenyl)pyrimidine-4,5,6-triamine
CID 19146769

Frequently Asked Questions

What is the IUPAC name of 4-N-tert-butyl-6-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine?
The IUPAC name of 4-N-tert-butyl-6-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine (CID 112863845) is 4-N-tert-butyl-6-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-tert-butyl-6-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-tert-butyl-6-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine is CC(C)(C)Nc1cc(Nc2ccc(Cl)c(C(F)(F)F)c2)ncn1.
What is the InChIKey of 4-N-tert-butyl-6-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine?
The InChIKey is VYTSDRSZOBGSJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClF3N4/c1-14(2,3)23-13-7-12(20-8-21-13)22-9-4-5-11(16)10(6-9)15(17,18)19/h4-8H,1-3H3,(H2,20,21,22,23).
What are the key properties of 4-N-tert-butyl-6-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine?
4-N-tert-butyl-6-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine has a molecular weight of 344.77 g/mol, XLogP of 5.10, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-tert-butyl-6-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 112863845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).