2-N-(4-bromophenyl)-4-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine

C16H10BrF3N4 — CID 112904489

IUPAC2-N-(4-bromophenyl)-4-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine
SMILESFc1ccc(Nc2ccnc(Nc3ccc(Br)cc3)n2)c(F)c1F
InChIInChI=1S/C16H10BrF3N4/c17-9-1-3-10(4-2-9)22-16-21-8-7-13(24-16)23-12-6-5-11(18)14(19)15(12)20/h1-8H,(H2,21,22,23,24)
InChIKeyHKSXYCCZOGQYOX-UHFFFAOYSA-N
MW395.18 g/mol
LogP5.14
Rot. Bonds4

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

2-N-(4-bromophenyl)-4-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine (PubChem CID 112904489) has the molecular formula C16H10BrF3N4 and a molecular weight of 395.18 g/mol. Its IUPAC name is 2-N-(4-bromophenyl)-4-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(4-bromophenyl)-4-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine
PubChem CID112904489
Molecular FormulaC16H10BrF3N4
Molecular Weight395.18 g/mol
Exact Mass394.00
IUPAC Name2-N-(4-bromophenyl)-4-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine
SMILESFc1ccc(Nc2ccnc(Nc3ccc(Br)cc3)n2)c(F)c1F
InChIInChI=1S/C16H10BrF3N4/c17-9-1-3-10(4-2-9)22-16-21-8-7-13(24-16)23-12-6-5-11(18)14(19)15(12)20/h1-8H,(H2,21,22,23,24)
InChIKeyHKSXYCCZOGQYOX-UHFFFAOYSA-N
XLogP5.14
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.18
LogP ≤ 55.14
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

4-N-(3-chloro-4-fluorophenyl)-2-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine
CID 112904152
4-N-(4-bromo-2-methylphenyl)-2-N-(3,4-difluorophenyl)pyrimidine-2,4-diamine
CID 112906391
2-N-(4-chloro-2-methylphenyl)-4-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine
CID 112904048
2-N,4-N-bis(3-amino-2,4-difluorophenyl)pyrimidine-2,4-diamine
CID 22060331
4-N-(2,4-dichlorophenyl)-2-N-(4-fluorophenyl)pyrimidine-2,4-diamine
CID 112903567
2-N-(4-bromophenyl)-4-N-[(2-fluorophenyl)methyl]pyrimidine-2,4-diamine
CID 112891168
2-N-(5-chloro-2-methoxyphenyl)-4-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine
CID 112904430
4-N-(4-bromo-2-fluorophenyl)-2-N-methylpyrimidine-2,4-diamine
CID 80759361
1-[4-[[4-(4-bromoanilino)pyrimidin-2-yl]amino]phenyl]ethanone
CID 112904443
2-N-(4-bromophenyl)-4-N-(3-methylphenyl)pyrimidine-2,4-diamine
CID 112901881
2-N-(3-bromophenyl)-4-N-(2-fluorophenyl)pyrimidine-2,4-diamine
CID 112903448
2-N-(3-phenylpropyl)-4-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine
CID 112899437

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-bromophenyl)-4-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(4-bromophenyl)-4-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine (CID 112904489) is 2-N-(4-bromophenyl)-4-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(4-bromophenyl)-4-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(4-bromophenyl)-4-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine is Fc1ccc(Nc2ccnc(Nc3ccc(Br)cc3)n2)c(F)c1F.
What is the InChIKey of 2-N-(4-bromophenyl)-4-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine?
The InChIKey is HKSXYCCZOGQYOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrF3N4/c17-9-1-3-10(4-2-9)22-16-21-8-7-13(24-16)23-12-6-5-11(18)14(19)15(12)20/h1-8H,(H2,21,22,23,24).
What are the key properties of 2-N-(4-bromophenyl)-4-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine?
2-N-(4-bromophenyl)-4-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine has a molecular weight of 395.18 g/mol, XLogP of 5.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-bromophenyl)-4-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 112904489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).