4-N-(3-chloro-4-methylphenyl)-6-methyl-2-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine

C18H14ClF3N4 — CID 112930108

IUPAC4-N-(3-chloro-4-methylphenyl)-6-methyl-2-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine
SMILESCc1cc(Nc2ccc(C)c(Cl)c2)nc(Nc2ccc(F)c(F)c2F)n1
InChIInChI=1S/C18H14ClF3N4/c1-9-3-4-11(8-12(9)19)24-15-7-10(2)23-18(26-15)25-14-6-5-13(20)16(21)17(14)22/h3-8H,1-2H3,(H2,23,24,25,26)
InChIKeySGJKUJMOCSCRKG-UHFFFAOYSA-N
MW378.79 g/mol
LogP5.65
Rot. Bonds4

About 4-N-(3-chloro-4-methylphenyl)-6-methyl-2-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine

4-N-(3-chloro-4-methylphenyl)-6-methyl-2-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine (PubChem CID 112930108) has the molecular formula C18H14ClF3N4 and a molecular weight of 378.79 g/mol. Its IUPAC name is 4-N-(3-chloro-4-methylphenyl)-6-methyl-2-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(3-chloro-4-methylphenyl)-6-methyl-2-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine
PubChem CID112930108
Molecular FormulaC18H14ClF3N4
Molecular Weight378.79 g/mol
Exact Mass378.09
IUPAC Name4-N-(3-chloro-4-methylphenyl)-6-methyl-2-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine
SMILESCc1cc(Nc2ccc(C)c(Cl)c2)nc(Nc2ccc(F)c(F)c2F)n1
InChIInChI=1S/C18H14ClF3N4/c1-9-3-4-11(8-12(9)19)24-15-7-10(2)23-18(26-15)25-14-6-5-13(20)16(21)17(14)22/h3-8H,1-2H3,(H2,23,24,25,26)
InChIKeySGJKUJMOCSCRKG-UHFFFAOYSA-N
XLogP5.65
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.79
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-N-(3-chloro-4-methylphenyl)-4-N-(3,4-difluorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112930142
4-N-(3-chloro-4-methylphenyl)-2-N-(3,4-difluorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112930110
4-N-(4-ethylphenyl)-6-methyl-2-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine
CID 112928709
4-N-(2,5-dimethylphenyl)-6-methyl-2-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine
CID 112928110
4-N-(2,4-dimethylphenyl)-6-methyl-2-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine
CID 112928010
2-N-(4-chlorophenyl)-4-N-(3,4-difluorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112929886
4-N-(3-methoxyphenyl)-6-methyl-2-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine
CID 112930602
4-N-(3,4-dichlorophenyl)-2-N-(2-fluorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112929426
4-N-(2,4-dichlorophenyl)-2-N-(3,4-difluorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112932200
6-methyl-2-N-[4-(trifluoromethyl)phenyl]-4-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine
CID 112931359
4-N-(3-chloro-4-methylphenyl)-2-N-[(2-fluorophenyl)methyl]-6-methylpyrimidine-2,4-diamine
CID 112917412
4-N-(3-chloro-4-fluorophenyl)-2-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine
CID 112904152

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-chloro-4-methylphenyl)-6-methyl-2-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(3-chloro-4-methylphenyl)-6-methyl-2-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine (CID 112930108) is 4-N-(3-chloro-4-methylphenyl)-6-methyl-2-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(3-chloro-4-methylphenyl)-6-methyl-2-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(3-chloro-4-methylphenyl)-6-methyl-2-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine is Cc1cc(Nc2ccc(C)c(Cl)c2)nc(Nc2ccc(F)c(F)c2F)n1.
What is the InChIKey of 4-N-(3-chloro-4-methylphenyl)-6-methyl-2-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine?
The InChIKey is SGJKUJMOCSCRKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF3N4/c1-9-3-4-11(8-12(9)19)24-15-7-10(2)23-18(26-15)25-14-6-5-13(20)16(21)17(14)22/h3-8H,1-2H3,(H2,23,24,25,26).
What are the key properties of 4-N-(3-chloro-4-methylphenyl)-6-methyl-2-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine?
4-N-(3-chloro-4-methylphenyl)-6-methyl-2-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine has a molecular weight of 378.79 g/mol, XLogP of 5.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-chloro-4-methylphenyl)-6-methyl-2-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 112930108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).