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

C18H14ClF3N4 — CID 10022582

IUPAC6-(5-chloro-2-methylphenyl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
SMILESCc1ccc(Cl)cc1-c1cc(Nc2ccc(C(F)(F)F)cc2)nc(N)n1
InChIInChI=1S/C18H14ClF3N4/c1-10-2-5-12(19)8-14(10)15-9-16(26-17(23)25-15)24-13-6-3-11(4-7-13)18(20,21)22/h2-9H,1H3,(H3,23,24,25,26)
InChIKeyVHGZTJJXZVYRMV-UHFFFAOYSA-N
MW378.79 g/mol
LogP5.45
Rot. Bonds3

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

6-(5-chloro-2-methylphenyl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine (PubChem CID 10022582) has the molecular formula C18H14ClF3N4 and a molecular weight of 378.79 g/mol. Its IUPAC name is 6-(5-chloro-2-methylphenyl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-(5-chloro-2-methylphenyl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
PubChem CID10022582
Molecular FormulaC18H14ClF3N4
Molecular Weight378.79 g/mol
Exact Mass378.09
IUPAC Name6-(5-chloro-2-methylphenyl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
SMILESCc1ccc(Cl)cc1-c1cc(Nc2ccc(C(F)(F)F)cc2)nc(N)n1
InChIInChI=1S/C18H14ClF3N4/c1-10-2-5-12(19)8-14(10)15-9-16(26-17(23)25-15)24-13-6-3-11(4-7-13)18(20,21)22/h2-9H,1H3,(H3,23,24,25,26)
InChIKeyVHGZTJJXZVYRMV-UHFFFAOYSA-N
XLogP5.45
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.79
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(5-chloro-2-methylphenyl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 6-(5-chloro-2-methylphenyl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine (CID 10022582) is 6-(5-chloro-2-methylphenyl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-(5-chloro-2-methylphenyl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 6-(5-chloro-2-methylphenyl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine is Cc1ccc(Cl)cc1-c1cc(Nc2ccc(C(F)(F)F)cc2)nc(N)n1.
What is the InChIKey of 6-(5-chloro-2-methylphenyl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is VHGZTJJXZVYRMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF3N4/c1-10-2-5-12(19)8-14(10)15-9-16(26-17(23)25-15)24-13-6-3-11(4-7-13)18(20,21)22/h2-9H,1H3,(H3,23,24,25,26).
What are the key properties of 6-(5-chloro-2-methylphenyl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
6-(5-chloro-2-methylphenyl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 378.79 g/mol, XLogP of 5.45, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-chloro-2-methylphenyl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 10022582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).