4-N-butyl-6-N-(3-chloro-4-fluorophenyl)-4-N-methylpyrimidine-4,5,6-triamine

C15H19ClFN5 — CID 19139861

IUPAC4-N-butyl-6-N-(3-chloro-4-fluorophenyl)-4-N-methylpyrimidine-4,5,6-triamine
SMILESCCCCN(C)c1ncnc(Nc2ccc(F)c(Cl)c2)c1N
InChIInChI=1S/C15H19ClFN5/c1-3-4-7-22(2)15-13(18)14(19-9-20-15)21-10-5-6-12(17)11(16)8-10/h5-6,8-9H,3-4,7,18H2,1-2H3,(H,19,20,21)
InChIKeyJFGNSEZKISKZAI-UHFFFAOYSA-N
MW323.80 g/mol
LogP3.83
Rot. Bonds6

About 4-N-butyl-6-N-(3-chloro-4-fluorophenyl)-4-N-methylpyrimidine-4,5,6-triamine

4-N-butyl-6-N-(3-chloro-4-fluorophenyl)-4-N-methylpyrimidine-4,5,6-triamine (PubChem CID 19139861) has the molecular formula C15H19ClFN5 and a molecular weight of 323.80 g/mol. Its IUPAC name is 4-N-butyl-6-N-(3-chloro-4-fluorophenyl)-4-N-methylpyrimidine-4,5,6-triamine.

Molecular Properties

Compound Name4-N-butyl-6-N-(3-chloro-4-fluorophenyl)-4-N-methylpyrimidine-4,5,6-triamine
PubChem CID19139861
Molecular FormulaC15H19ClFN5
Molecular Weight323.80 g/mol
Exact Mass323.13
IUPAC Name4-N-butyl-6-N-(3-chloro-4-fluorophenyl)-4-N-methylpyrimidine-4,5,6-triamine
SMILESCCCCN(C)c1ncnc(Nc2ccc(F)c(Cl)c2)c1N
InChIInChI=1S/C15H19ClFN5/c1-3-4-7-22(2)15-13(18)14(19-9-20-15)21-10-5-6-12(17)11(16)8-10/h5-6,8-9H,3-4,7,18H2,1-2H3,(H,19,20,21)
InChIKeyJFGNSEZKISKZAI-UHFFFAOYSA-N
XLogP3.83
TPSA67.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.80
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-N-butyl-6-N-(4-chlorophenyl)-4-N-methylpyrimidine-4,5,6-triamine
CID 19139806
6-N-(3-chloro-4-fluorophenyl)-4-N,4-N-diethylpyrimidine-4,5,6-triamine
CID 19136830
4-N-butyl-6-N-(2,4-difluorophenyl)-4-N-methylpyrimidine-4,5,6-triamine
CID 19139880
6-N-(3-chloro-4-fluorophenyl)-4-N-(3,4-dichlorophenyl)pyrimidine-4,5,6-triamine
CID 22546908
4-N,4-N-dibenzyl-6-N-(3-chloro-4-fluorophenyl)pyrimidine-4,5,6-triamine
CID 19136455
6-N-(3-chloro-4-fluorophenyl)-4-N-(2-ethoxyphenyl)pyrimidine-4,5,6-triamine
CID 19153096
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-(3-chloro-4-fluorophenyl)pyrimidine-4,5,6-triamine
CID 19152905
6-N-(3-chloro-4-fluorophenyl)-4-N-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidine-4,5,6-triamine
CID 19149642
6-N-(3-bromophenyl)-4-N-(3-chloro-4-fluorophenyl)pyrimidine-4,5,6-triamine
CID 19152959
4-N-butyl-4-N-methyl-6-N-(1,3-thiazol-2-yl)pyrimidine-4,5,6-triamine
CID 19139796
4-N-(3-chloro-4-fluorophenyl)-6-(4-methylpiperazin-1-yl)pyrimidine-4,5-diamine
CID 19138286

Frequently Asked Questions

What is the IUPAC name of 4-N-butyl-6-N-(3-chloro-4-fluorophenyl)-4-N-methylpyrimidine-4,5,6-triamine?
The IUPAC name of 4-N-butyl-6-N-(3-chloro-4-fluorophenyl)-4-N-methylpyrimidine-4,5,6-triamine (CID 19139861) is 4-N-butyl-6-N-(3-chloro-4-fluorophenyl)-4-N-methylpyrimidine-4,5,6-triamine.
What is the SMILES notation for 4-N-butyl-6-N-(3-chloro-4-fluorophenyl)-4-N-methylpyrimidine-4,5,6-triamine?
The canonical SMILES for 4-N-butyl-6-N-(3-chloro-4-fluorophenyl)-4-N-methylpyrimidine-4,5,6-triamine is CCCCN(C)c1ncnc(Nc2ccc(F)c(Cl)c2)c1N.
What is the InChIKey of 4-N-butyl-6-N-(3-chloro-4-fluorophenyl)-4-N-methylpyrimidine-4,5,6-triamine?
The InChIKey is JFGNSEZKISKZAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClFN5/c1-3-4-7-22(2)15-13(18)14(19-9-20-15)21-10-5-6-12(17)11(16)8-10/h5-6,8-9H,3-4,7,18H2,1-2H3,(H,19,20,21).
What are the key properties of 4-N-butyl-6-N-(3-chloro-4-fluorophenyl)-4-N-methylpyrimidine-4,5,6-triamine?
4-N-butyl-6-N-(3-chloro-4-fluorophenyl)-4-N-methylpyrimidine-4,5,6-triamine has a molecular weight of 323.80 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-butyl-6-N-(3-chloro-4-fluorophenyl)-4-N-methylpyrimidine-4,5,6-triamine is sourced from PubChem (CID 19139861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).