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

C16H12BrFN4 — CID 112906278

IUPAC2-N-(2-bromophenyl)-4-N-(3-fluorophenyl)pyrimidine-2,4-diamine
SMILESFc1cccc(Nc2ccnc(Nc3ccccc3Br)n2)c1
InChIInChI=1S/C16H12BrFN4/c17-13-6-1-2-7-14(13)21-16-19-9-8-15(22-16)20-12-5-3-4-11(18)10-12/h1-10H,(H2,19,20,21,22)
InChIKeyDNBYRHHMRGMRSI-UHFFFAOYSA-N
MW359.20 g/mol
LogP4.87
Rot. Bonds4

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

2-N-(2-bromophenyl)-4-N-(3-fluorophenyl)pyrimidine-2,4-diamine (PubChem CID 112906278) has the molecular formula C16H12BrFN4 and a molecular weight of 359.20 g/mol. Its IUPAC name is 2-N-(2-bromophenyl)-4-N-(3-fluorophenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(2-bromophenyl)-4-N-(3-fluorophenyl)pyrimidine-2,4-diamine
PubChem CID112906278
Molecular FormulaC16H12BrFN4
Molecular Weight359.20 g/mol
Exact Mass358.02
IUPAC Name2-N-(2-bromophenyl)-4-N-(3-fluorophenyl)pyrimidine-2,4-diamine
SMILESFc1cccc(Nc2ccnc(Nc3ccccc3Br)n2)c1
InChIInChI=1S/C16H12BrFN4/c17-13-6-1-2-7-14(13)21-16-19-9-8-15(22-16)20-12-5-3-4-11(18)10-12/h1-10H,(H2,19,20,21,22)
InChIKeyDNBYRHHMRGMRSI-UHFFFAOYSA-N
XLogP4.87
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.20
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-N-(2-bromophenyl)-4-N-(3-chloro-4-fluorophenyl)pyrimidine-2,4-diamine
CID 112904141
ethyl 2-[[4-(3-fluoroanilino)pyrimidin-2-yl]amino]benzoate
CID 112906291
2-N-(3-bromophenyl)-4-N-(2-fluorophenyl)pyrimidine-2,4-diamine
CID 112903448
2-N-(2-bromophenyl)-4-N-(2-methylphenyl)pyrimidine-2,4-diamine
CID 112901822
4-N-(3-bromophenyl)-2-N-(2-ethylphenyl)pyrimidine-2,4-diamine
CID 112902818
4-N-(3-fluorophenyl)-2-N-(4-phenylmethoxyphenyl)pyrimidine-2,4-diamine
CID 112906273
4-N-benzyl-2-N-(2-bromophenyl)pyrimidine-2,4-diamine
CID 112889532
4-N-cycloheptyl-2-N-(3-fluorophenyl)pyrimidine-2,4-diamine
CID 112899930
bis(2-N-(2-methylphenyl)-4-N-(4-methylphenyl)pyrimidine-2,4-diamine);bis(2-N-(3-methylphenyl)-4-N-(4-methylphenyl)pyrimidine-2,4-diamine)
CID 158640919
4-[[4-(2-bromoanilino)pyrimidin-2-yl]amino]benzoic acid
CID 56587964
4-N-(4-bromo-3-methylphenyl)-2-N-(2-methoxyphenyl)pyrimidine-2,4-diamine
CID 112904604
4-N-(3-fluorophenyl)-2-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112895100

Frequently Asked Questions

What is the IUPAC name of 2-N-(2-bromophenyl)-4-N-(3-fluorophenyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(2-bromophenyl)-4-N-(3-fluorophenyl)pyrimidine-2,4-diamine (CID 112906278) is 2-N-(2-bromophenyl)-4-N-(3-fluorophenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(2-bromophenyl)-4-N-(3-fluorophenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(2-bromophenyl)-4-N-(3-fluorophenyl)pyrimidine-2,4-diamine is Fc1cccc(Nc2ccnc(Nc3ccccc3Br)n2)c1.
What is the InChIKey of 2-N-(2-bromophenyl)-4-N-(3-fluorophenyl)pyrimidine-2,4-diamine?
The InChIKey is DNBYRHHMRGMRSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrFN4/c17-13-6-1-2-7-14(13)21-16-19-9-8-15(22-16)20-12-5-3-4-11(18)10-12/h1-10H,(H2,19,20,21,22).
What are the key properties of 2-N-(2-bromophenyl)-4-N-(3-fluorophenyl)pyrimidine-2,4-diamine?
2-N-(2-bromophenyl)-4-N-(3-fluorophenyl)pyrimidine-2,4-diamine has a molecular weight of 359.20 g/mol, XLogP of 4.87, 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-fluorophenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 112906278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).