4-N-(4-bromo-2-fluorophenyl)-6-N-[(4-chlorophenyl)methyl]pyrimidine-4,5,6-triamine

C17H14BrClFN5 — CID 19150562

IUPAC4-N-(4-bromo-2-fluorophenyl)-6-N-[(4-chlorophenyl)methyl]pyrimidine-4,5,6-triamine
SMILESNc1c(NCc2ccc(Cl)cc2)ncnc1Nc1ccc(Br)cc1F
InChIInChI=1S/C17H14BrClFN5/c18-11-3-6-14(13(20)7-11)25-17-15(21)16(23-9-24-17)22-8-10-1-4-12(19)5-2-10/h1-7,9H,8,21H2,(H2,22,23,24,25)
InChIKeyWXIYUGWYUKCSBZ-UHFFFAOYSA-N
MW422.69 g/mol
LogP4.97
Rot. Bonds5

About 4-N-(4-bromo-2-fluorophenyl)-6-N-[(4-chlorophenyl)methyl]pyrimidine-4,5,6-triamine

4-N-(4-bromo-2-fluorophenyl)-6-N-[(4-chlorophenyl)methyl]pyrimidine-4,5,6-triamine (PubChem CID 19150562) has the molecular formula C17H14BrClFN5 and a molecular weight of 422.69 g/mol. Its IUPAC name is 4-N-(4-bromo-2-fluorophenyl)-6-N-[(4-chlorophenyl)methyl]pyrimidine-4,5,6-triamine.

Molecular Properties

Compound Name4-N-(4-bromo-2-fluorophenyl)-6-N-[(4-chlorophenyl)methyl]pyrimidine-4,5,6-triamine
PubChem CID19150562
Molecular FormulaC17H14BrClFN5
Molecular Weight422.69 g/mol
Exact Mass421.01
IUPAC Name4-N-(4-bromo-2-fluorophenyl)-6-N-[(4-chlorophenyl)methyl]pyrimidine-4,5,6-triamine
SMILESNc1c(NCc2ccc(Cl)cc2)ncnc1Nc1ccc(Br)cc1F
InChIInChI=1S/C17H14BrClFN5/c18-11-3-6-14(13(20)7-11)25-17-15(21)16(23-9-24-17)22-8-10-1-4-12(19)5-2-10/h1-7,9H,8,21H2,(H2,22,23,24,25)
InChIKeyWXIYUGWYUKCSBZ-UHFFFAOYSA-N
XLogP4.97
TPSA75.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.69
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-N-(2,4-difluorophenyl)-6-N-[(4-fluorophenyl)methyl]pyrimidine-4,5,6-triamine
CID 19153814
4-N-(3-bromophenyl)-6-N-[(4-chlorophenyl)methyl]pyrimidine-4,5,6-triamine
CID 19150563
4-N-(4-bromo-2-fluorophenyl)-6-N-(3-chloro-4-fluorophenyl)pyrimidine-4,5,6-triamine
CID 19152905
4-N-(4-bromo-2-fluorophenyl)-6-N-(2,4-difluorophenyl)pyrimidine-4,5,6-triamine
CID 19152924
6-N-(4-bromo-2-fluorophenyl)-4-N-(2,5-difluorophenyl)pyrimidine-4,5,6-triamine
CID 19152923
4-N-(5-chloro-2-methylphenyl)-6-N-[(4-chlorophenyl)methyl]pyrimidine-4,5,6-triamine
CID 22547277
4-N-(3-chloro-4-fluorophenyl)-6-N-[(4-chlorophenyl)methyl]pyrimidine-4,5,6-triamine
CID 19150565
4-N-(4-bromo-2-fluorophenyl)-6-N-[(4-fluorophenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 22537720
6-N-[(4-chlorophenyl)methyl]-4-N-(2-methylphenyl)pyrimidine-4,5,6-triamine
CID 19147805
4-N-(4-bromo-2-fluorophenyl)-6-N-pyridin-4-ylpyrimidine-4,5,6-triamine
CID 22543522
4-N-[(4-chlorophenyl)methyl]-6-(2,2-dimethylhydrazinyl)pyrimidine-4,5-diamine
CID 19145582
6-N-(4-bromo-2-fluorophenyl)-4-N,4-N-bis(2-methylpropyl)pyrimidine-4,5,6-triamine
CID 19141027

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-bromo-2-fluorophenyl)-6-N-[(4-chlorophenyl)methyl]pyrimidine-4,5,6-triamine?
The IUPAC name of 4-N-(4-bromo-2-fluorophenyl)-6-N-[(4-chlorophenyl)methyl]pyrimidine-4,5,6-triamine (CID 19150562) is 4-N-(4-bromo-2-fluorophenyl)-6-N-[(4-chlorophenyl)methyl]pyrimidine-4,5,6-triamine.
What is the SMILES notation for 4-N-(4-bromo-2-fluorophenyl)-6-N-[(4-chlorophenyl)methyl]pyrimidine-4,5,6-triamine?
The canonical SMILES for 4-N-(4-bromo-2-fluorophenyl)-6-N-[(4-chlorophenyl)methyl]pyrimidine-4,5,6-triamine is Nc1c(NCc2ccc(Cl)cc2)ncnc1Nc1ccc(Br)cc1F.
What is the InChIKey of 4-N-(4-bromo-2-fluorophenyl)-6-N-[(4-chlorophenyl)methyl]pyrimidine-4,5,6-triamine?
The InChIKey is WXIYUGWYUKCSBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrClFN5/c18-11-3-6-14(13(20)7-11)25-17-15(21)16(23-9-24-17)22-8-10-1-4-12(19)5-2-10/h1-7,9H,8,21H2,(H2,22,23,24,25).
What are the key properties of 4-N-(4-bromo-2-fluorophenyl)-6-N-[(4-chlorophenyl)methyl]pyrimidine-4,5,6-triamine?
4-N-(4-bromo-2-fluorophenyl)-6-N-[(4-chlorophenyl)methyl]pyrimidine-4,5,6-triamine has a molecular weight of 422.69 g/mol, XLogP of 4.97, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-bromo-2-fluorophenyl)-6-N-[(4-chlorophenyl)methyl]pyrimidine-4,5,6-triamine is sourced from PubChem (CID 19150562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).