6-N-(3-bromophenyl)-4-N-(3-chloro-4-fluorophenyl)pyrimidine-4,5,6-triamine

C16H12BrClFN5 — CID 19152959

IUPAC6-N-(3-bromophenyl)-4-N-(3-chloro-4-fluorophenyl)pyrimidine-4,5,6-triamine
SMILESNc1c(Nc2cccc(Br)c2)ncnc1Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C16H12BrClFN5/c17-9-2-1-3-10(6-9)23-15-14(20)16(22-8-21-15)24-11-4-5-13(19)12(18)7-11/h1-8H,20H2,(H2,21,22,23,24)
InChIKeyFLAPNAJRLIVPJS-UHFFFAOYSA-N
MW408.66 g/mol
LogP5.10
Rot. Bonds4

About 6-N-(3-bromophenyl)-4-N-(3-chloro-4-fluorophenyl)pyrimidine-4,5,6-triamine

6-N-(3-bromophenyl)-4-N-(3-chloro-4-fluorophenyl)pyrimidine-4,5,6-triamine (PubChem CID 19152959) has the molecular formula C16H12BrClFN5 and a molecular weight of 408.66 g/mol. Its IUPAC name is 6-N-(3-bromophenyl)-4-N-(3-chloro-4-fluorophenyl)pyrimidine-4,5,6-triamine.

Molecular Properties

Compound Name6-N-(3-bromophenyl)-4-N-(3-chloro-4-fluorophenyl)pyrimidine-4,5,6-triamine
PubChem CID19152959
Molecular FormulaC16H12BrClFN5
Molecular Weight408.66 g/mol
Exact Mass406.99
IUPAC Name6-N-(3-bromophenyl)-4-N-(3-chloro-4-fluorophenyl)pyrimidine-4,5,6-triamine
SMILESNc1c(Nc2cccc(Br)c2)ncnc1Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C16H12BrClFN5/c17-9-2-1-3-10(6-9)23-15-14(20)16(22-8-21-15)24-11-4-5-13(19)12(18)7-11/h1-8H,20H2,(H2,21,22,23,24)
InChIKeyFLAPNAJRLIVPJS-UHFFFAOYSA-N
XLogP5.10
TPSA75.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.66
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-N-(4-bromo-2-fluorophenyl)-6-N-(3-chloro-4-fluorophenyl)pyrimidine-4,5,6-triamine
CID 19152905
6-N-(3-chloro-4-fluorophenyl)-4-N-(3,4-dichlorophenyl)pyrimidine-4,5,6-triamine
CID 22546908
1-[3-[[5-amino-6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 22547514
6-N-(3-chloro-4-fluorophenyl)-4-N-pyridin-3-ylpyrimidine-4,5,6-triamine
CID 19145485
4-N-(3-bromophenyl)-6-N-[(4-chlorophenyl)methyl]pyrimidine-4,5,6-triamine
CID 19150563
4-N-(3-chloro-4-fluorophenyl)-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine
CID 19153095
5-bromo-2-N-(3-chloro-4-fluorophenyl)pyridine-2,3-diamine
CID 61227501
6-N-(3-bromophenyl)-4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrimidine-4,5,6-triamine
CID 19153003
6-N-(3-chloro-4-fluorophenyl)-4-N-quinolin-8-ylpyrimidine-4,5,6-triamine
CID 19144805
4-N-(3-bromophenyl)-6-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
CID 19148508
4-N-(3-chloro-4-fluorophenyl)-6-N-[(4-chlorophenyl)methyl]pyrimidine-4,5,6-triamine
CID 19150565
6-N-(3-bromophenyl)-4-N-(2-chloro-3-pyridinyl)pyrimidine-4,5,6-triamine
CID 19152998

Frequently Asked Questions

What is the IUPAC name of 6-N-(3-bromophenyl)-4-N-(3-chloro-4-fluorophenyl)pyrimidine-4,5,6-triamine?
The IUPAC name of 6-N-(3-bromophenyl)-4-N-(3-chloro-4-fluorophenyl)pyrimidine-4,5,6-triamine (CID 19152959) is 6-N-(3-bromophenyl)-4-N-(3-chloro-4-fluorophenyl)pyrimidine-4,5,6-triamine.
What is the SMILES notation for 6-N-(3-bromophenyl)-4-N-(3-chloro-4-fluorophenyl)pyrimidine-4,5,6-triamine?
The canonical SMILES for 6-N-(3-bromophenyl)-4-N-(3-chloro-4-fluorophenyl)pyrimidine-4,5,6-triamine is Nc1c(Nc2cccc(Br)c2)ncnc1Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 6-N-(3-bromophenyl)-4-N-(3-chloro-4-fluorophenyl)pyrimidine-4,5,6-triamine?
The InChIKey is FLAPNAJRLIVPJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrClFN5/c17-9-2-1-3-10(6-9)23-15-14(20)16(22-8-21-15)24-11-4-5-13(19)12(18)7-11/h1-8H,20H2,(H2,21,22,23,24).
What are the key properties of 6-N-(3-bromophenyl)-4-N-(3-chloro-4-fluorophenyl)pyrimidine-4,5,6-triamine?
6-N-(3-bromophenyl)-4-N-(3-chloro-4-fluorophenyl)pyrimidine-4,5,6-triamine has a molecular weight of 408.66 g/mol, XLogP of 5.10, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(3-bromophenyl)-4-N-(3-chloro-4-fluorophenyl)pyrimidine-4,5,6-triamine is sourced from PubChem (CID 19152959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).