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

C17H12ClF3N4 — CID 112904048

IUPAC2-N-(4-chloro-2-methylphenyl)-4-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine
SMILESCc1cc(Cl)ccc1Nc1nccc(Nc2ccc(F)c(F)c2F)n1
InChIInChI=1S/C17H12ClF3N4/c1-9-8-10(18)2-4-12(9)24-17-22-7-6-14(25-17)23-13-5-3-11(19)15(20)16(13)21/h2-8H,1H3,(H2,22,23,24,25)
InChIKeyRPEPIPUAEZJGRL-UHFFFAOYSA-N
MW364.76 g/mol
LogP5.34
Rot. Bonds4

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

2-N-(4-chloro-2-methylphenyl)-4-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine (PubChem CID 112904048) has the molecular formula C17H12ClF3N4 and a molecular weight of 364.76 g/mol. Its IUPAC name is 2-N-(4-chloro-2-methylphenyl)-4-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(4-chloro-2-methylphenyl)-4-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine
PubChem CID112904048
Molecular FormulaC17H12ClF3N4
Molecular Weight364.76 g/mol
Exact Mass364.07
IUPAC Name2-N-(4-chloro-2-methylphenyl)-4-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine
SMILESCc1cc(Cl)ccc1Nc1nccc(Nc2ccc(F)c(F)c2F)n1
InChIInChI=1S/C17H12ClF3N4/c1-9-8-10(18)2-4-12(9)24-17-22-7-6-14(25-17)23-13-5-3-11(19)15(20)16(13)21/h2-8H,1H3,(H2,22,23,24,25)
InChIKeyRPEPIPUAEZJGRL-UHFFFAOYSA-N
XLogP5.34
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.76
LogP ≤ 55.34
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-(5-chloro-2-methoxyphenyl)-4-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine
CID 112904430
4-N-(5-chloro-2-methoxyphenyl)-2-N-(4-chloro-2-methylphenyl)pyrimidine-2,4-diamine
CID 112904018
4-N-(3-chloro-4-fluorophenyl)-2-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine
CID 112904152
4-N-(4-chloro-2-methylphenyl)-2-N-(2-methoxy-5-methylphenyl)pyrimidine-2,4-diamine
CID 112903990
2-N,4-N-bis(3-amino-2,4-difluorophenyl)pyrimidine-2,4-diamine
CID 22060331
4-N-(4-chloro-2-methylphenyl)-2-N-(2-ethoxyphenyl)pyrimidine-2,4-diamine
CID 112903988
ethyl 2-[[4-(4-chloro-2-methylanilino)pyrimidin-2-yl]amino]benzoate
CID 112904014
2-N-(4-bromophenyl)-4-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine
CID 112904489
4-N-(4-chloro-2-methylphenyl)-2-N-[(2-chlorophenyl)methyl]pyrimidine-2,4-diamine
CID 112891825
4-N-(2,4-dimethylphenyl)-6-methyl-2-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine
CID 112928010
4-N-(2,4-dichlorophenyl)-2-N-(2,4-difluorophenyl)pyrimidine-2,4-diamine
CID 112906554
4-N-(4-bromo-2-methylphenyl)-2-N-(3,4-difluorophenyl)pyrimidine-2,4-diamine
CID 112906391

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-chloro-2-methylphenyl)-4-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(4-chloro-2-methylphenyl)-4-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine (CID 112904048) is 2-N-(4-chloro-2-methylphenyl)-4-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(4-chloro-2-methylphenyl)-4-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(4-chloro-2-methylphenyl)-4-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine is Cc1cc(Cl)ccc1Nc1nccc(Nc2ccc(F)c(F)c2F)n1.
What is the InChIKey of 2-N-(4-chloro-2-methylphenyl)-4-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine?
The InChIKey is RPEPIPUAEZJGRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF3N4/c1-9-8-10(18)2-4-12(9)24-17-22-7-6-14(25-17)23-13-5-3-11(19)15(20)16(13)21/h2-8H,1H3,(H2,22,23,24,25).
What are the key properties of 2-N-(4-chloro-2-methylphenyl)-4-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine?
2-N-(4-chloro-2-methylphenyl)-4-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine has a molecular weight of 364.76 g/mol, XLogP of 5.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-chloro-2-methylphenyl)-4-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 112904048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).