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

C16H11BrClFN4 — CID 112904141

IUPAC2-N-(2-bromophenyl)-4-N-(3-chloro-4-fluorophenyl)pyrimidine-2,4-diamine
SMILESFc1ccc(Nc2ccnc(Nc3ccccc3Br)n2)cc1Cl
InChIInChI=1S/C16H11BrClFN4/c17-11-3-1-2-4-14(11)22-16-20-8-7-15(23-16)21-10-5-6-13(19)12(18)9-10/h1-9H,(H2,20,21,22,23)
InChIKeyDTJUCHOVNDIUCA-UHFFFAOYSA-N
MW393.65 g/mol
LogP5.52
Rot. Bonds4

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

2-N-(2-bromophenyl)-4-N-(3-chloro-4-fluorophenyl)pyrimidine-2,4-diamine (PubChem CID 112904141) has the molecular formula C16H11BrClFN4 and a molecular weight of 393.65 g/mol. Its IUPAC name is 2-N-(2-bromophenyl)-4-N-(3-chloro-4-fluorophenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(2-bromophenyl)-4-N-(3-chloro-4-fluorophenyl)pyrimidine-2,4-diamine
PubChem CID112904141
Molecular FormulaC16H11BrClFN4
Molecular Weight393.65 g/mol
Exact Mass391.98
IUPAC Name2-N-(2-bromophenyl)-4-N-(3-chloro-4-fluorophenyl)pyrimidine-2,4-diamine
SMILESFc1ccc(Nc2ccnc(Nc3ccccc3Br)n2)cc1Cl
InChIInChI=1S/C16H11BrClFN4/c17-11-3-1-2-4-14(11)22-16-20-8-7-15(23-16)21-10-5-6-13(19)12(18)9-10/h1-9H,(H2,20,21,22,23)
InChIKeyDTJUCHOVNDIUCA-UHFFFAOYSA-N
XLogP5.52
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.65
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-N-(3-chloro-4-fluorophenyl)-2-N-[2-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112904127
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-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine
CID 112904152
2-N-(2-bromophenyl)-4-N-(3-fluorophenyl)pyrimidine-2,4-diamine
CID 112906278
methyl 2-[[4-(3-chloro-4-fluoroanilino)pyrimidin-2-yl]amino]benzoate
CID 112904133
4-N-(3-chloro-4-fluorophenyl)-2-N-[(2-chlorophenyl)methyl]pyrimidine-2,4-diamine
CID 112891827
2-N-(2,5-dichlorophenyl)-4-N-(3,4-difluorophenyl)pyrimidine-2,4-diamine
CID 112906684
4-[[4-(3-chloro-4-fluoroanilino)pyrimidin-2-yl]amino]benzenesulfonyl chloride
CID 86624104
4-N-(3-chloro-4-fluorophenyl)-2-N-[4-(dimethylamino)phenyl]pyrimidine-2,4-diamine
CID 112904136
4-N-(3-chloro-4-fluorophenyl)-2-N-[2-(2-fluorophenyl)ethyl]pyrimidine-2,4-diamine
CID 112894617
N-(3-chloro-4-fluorophenyl)pyridin-2-amine
CID 28829534
2-N-(2-bromophenyl)-4-N-[(4-chlorophenyl)methyl]pyrimidine-2,4-diamine
CID 112891979

Frequently Asked Questions

What is the IUPAC name of 2-N-(2-bromophenyl)-4-N-(3-chloro-4-fluorophenyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(2-bromophenyl)-4-N-(3-chloro-4-fluorophenyl)pyrimidine-2,4-diamine (CID 112904141) is 2-N-(2-bromophenyl)-4-N-(3-chloro-4-fluorophenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(2-bromophenyl)-4-N-(3-chloro-4-fluorophenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(2-bromophenyl)-4-N-(3-chloro-4-fluorophenyl)pyrimidine-2,4-diamine is Fc1ccc(Nc2ccnc(Nc3ccccc3Br)n2)cc1Cl.
What is the InChIKey of 2-N-(2-bromophenyl)-4-N-(3-chloro-4-fluorophenyl)pyrimidine-2,4-diamine?
The InChIKey is DTJUCHOVNDIUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrClFN4/c17-11-3-1-2-4-14(11)22-16-20-8-7-15(23-16)21-10-5-6-13(19)12(18)9-10/h1-9H,(H2,20,21,22,23).
What are the key properties of 2-N-(2-bromophenyl)-4-N-(3-chloro-4-fluorophenyl)pyrimidine-2,4-diamine?
2-N-(2-bromophenyl)-4-N-(3-chloro-4-fluorophenyl)pyrimidine-2,4-diamine has a molecular weight of 393.65 g/mol, XLogP of 5.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-bromophenyl)-4-N-(3-chloro-4-fluorophenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 112904141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).