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

C16H9ClF4N4 — CID 112904152

IUPAC4-N-(3-chloro-4-fluorophenyl)-2-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine
SMILESFc1ccc(Nc2ccnc(Nc3ccc(F)c(F)c3F)n2)cc1Cl
InChIInChI=1S/C16H9ClF4N4/c17-9-7-8(1-2-10(9)18)23-13-5-6-22-16(25-13)24-12-4-3-11(19)14(20)15(12)21/h1-7H,(H2,22,23,24,25)
InChIKeyMYWUMOWFWHVFSL-UHFFFAOYSA-N
MW368.72 g/mol
LogP5.17
Rot. Bonds4

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

4-N-(3-chloro-4-fluorophenyl)-2-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine (PubChem CID 112904152) has the molecular formula C16H9ClF4N4 and a molecular weight of 368.72 g/mol. Its IUPAC name is 4-N-(3-chloro-4-fluorophenyl)-2-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(3-chloro-4-fluorophenyl)-2-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine
PubChem CID112904152
Molecular FormulaC16H9ClF4N4
Molecular Weight368.72 g/mol
Exact Mass368.05
IUPAC Name4-N-(3-chloro-4-fluorophenyl)-2-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine
SMILESFc1ccc(Nc2ccnc(Nc3ccc(F)c(F)c3F)n2)cc1Cl
InChIInChI=1S/C16H9ClF4N4/c17-9-7-8(1-2-10(9)18)23-13-5-6-22-16(25-13)24-12-4-3-11(19)14(20)15(12)21/h1-7H,(H2,22,23,24,25)
InChIKeyMYWUMOWFWHVFSL-UHFFFAOYSA-N
XLogP5.17
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.72
LogP ≤ 55.17
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-(2-bromophenyl)-4-N-(3-chloro-4-fluorophenyl)pyrimidine-2,4-diamine
CID 112904141
4-N-(3-chloro-4-fluorophenyl)-2-N-(2,6-difluorophenyl)pyrimidine-2,4-diamine
CID 112904153
4-N-(3-chloro-4-fluorophenyl)-2-N-[2-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112904127
2-N-(4-chloro-2-methylphenyl)-4-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine
CID 112904048
N-(3-chloro-4-fluorophenyl)-2,3,4-trifluoroaniline
CID 82536183
2-N-(2,5-dichlorophenyl)-4-N-(3,4-difluorophenyl)pyrimidine-2,4-diamine
CID 112906684
methyl 2-[[4-(3-chloro-4-fluoroanilino)pyrimidin-2-yl]amino]benzoate
CID 112904133
4-N-(3-chloro-4-fluorophenyl)-2-N-[4-(dimethylamino)phenyl]pyrimidine-2,4-diamine
CID 112904136
4-[[4-(3-chloro-4-fluoroanilino)pyrimidin-2-yl]amino]benzenesulfonyl chloride
CID 86624104
2-N-(4-bromophenyl)-4-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine
CID 112904489
5-N-(3,4-dichlorophenyl)-3-N-(2,3,4-trifluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112969528
2-N-(5-chloro-2-methoxyphenyl)-4-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine
CID 112904430

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-chloro-4-fluorophenyl)-2-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(3-chloro-4-fluorophenyl)-2-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine (CID 112904152) is 4-N-(3-chloro-4-fluorophenyl)-2-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(3-chloro-4-fluorophenyl)-2-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(3-chloro-4-fluorophenyl)-2-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine is Fc1ccc(Nc2ccnc(Nc3ccc(F)c(F)c3F)n2)cc1Cl.
What is the InChIKey of 4-N-(3-chloro-4-fluorophenyl)-2-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine?
The InChIKey is MYWUMOWFWHVFSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClF4N4/c17-9-7-8(1-2-10(9)18)23-13-5-6-22-16(25-13)24-12-4-3-11(19)14(20)15(12)21/h1-7H,(H2,22,23,24,25).
What are the key properties of 4-N-(3-chloro-4-fluorophenyl)-2-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine?
4-N-(3-chloro-4-fluorophenyl)-2-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine has a molecular weight of 368.72 g/mol, XLogP of 5.17, 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-fluorophenyl)-2-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 112904152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).