4-N-(4-chloro-2-fluorophenyl)-6-N-propylpyrimidine-4,6-diamine

C13H14ClFN4 — CID 80801204

IUPAC4-N-(4-chloro-2-fluorophenyl)-6-N-propylpyrimidine-4,6-diamine
SMILESCCCNc1cc(Nc2ccc(Cl)cc2F)ncn1
InChIInChI=1S/C13H14ClFN4/c1-2-5-16-12-7-13(18-8-17-12)19-11-4-3-9(14)6-10(11)15/h3-4,6-8H,2,5H2,1H3,(H2,16,17,18,19)
InChIKeyKELUZCRFBYXLLS-UHFFFAOYSA-N
MW280.73 g/mol
LogP3.83
Rot. Bonds5

About 4-N-(4-chloro-2-fluorophenyl)-6-N-propylpyrimidine-4,6-diamine

4-N-(4-chloro-2-fluorophenyl)-6-N-propylpyrimidine-4,6-diamine (PubChem CID 80801204) has the molecular formula C13H14ClFN4 and a molecular weight of 280.73 g/mol. Its IUPAC name is 4-N-(4-chloro-2-fluorophenyl)-6-N-propylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(4-chloro-2-fluorophenyl)-6-N-propylpyrimidine-4,6-diamine
PubChem CID80801204
Molecular FormulaC13H14ClFN4
Molecular Weight280.73 g/mol
Exact Mass280.09
IUPAC Name4-N-(4-chloro-2-fluorophenyl)-6-N-propylpyrimidine-4,6-diamine
SMILESCCCNc1cc(Nc2ccc(Cl)cc2F)ncn1
InChIInChI=1S/C13H14ClFN4/c1-2-5-16-12-7-13(18-8-17-12)19-11-4-3-9(14)6-10(11)15/h3-4,6-8H,2,5H2,1H3,(H2,16,17,18,19)
InChIKeyKELUZCRFBYXLLS-UHFFFAOYSA-N
XLogP3.83
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.73
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-N-(5-chloro-2-fluorophenyl)-6-N-ethylpyrimidine-4,6-diamine
CID 80778536
6-N-[2-(4-chlorophenyl)ethyl]-4-N-(2,4-difluorophenyl)pyrimidine-4,6-diamine
CID 112862560
6-N-[2-(3-chlorophenyl)ethyl]-4-N-(2,4-difluorophenyl)pyrimidine-4,6-diamine
CID 112864590
6-N-propyl-4-N-(2,4,6-trifluorophenyl)pyrimidine-4,6-diamine
CID 80855507
4-N-(2-methylphenyl)-6-N-propylpyrimidine-4,6-diamine
CID 80755281
6-N-propyl-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 80736803
5-chloro-4-N-(4-chloro-2-fluorophenyl)-2-N-propylpyrimidine-2,4-diamine
CID 80800384
4-N-(5-chloro-2-methylphenyl)-6-N-(2-fluorophenyl)pyrimidine-4,6-diamine
CID 112865622
4-N-(5-bromo-2-methylphenyl)-6-N-propylpyrimidine-4,6-diamine
CID 80788913
4-N-(4-chloro-2-fluorophenyl)-6-N-ethylpyrimidine-2,4,6-triamine
CID 80801126
4-N-(4-chloro-2-fluorophenyl)-6-N,2-diethylpyrimidine-4,6-diamine
CID 80934644
2-N-(4-chloro-2-fluorophenyl)-6-methoxy-4-N-propyl-1,3,5-triazine-2,4-diamine
CID 80781316

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-chloro-2-fluorophenyl)-6-N-propylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-(4-chloro-2-fluorophenyl)-6-N-propylpyrimidine-4,6-diamine (CID 80801204) is 4-N-(4-chloro-2-fluorophenyl)-6-N-propylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(4-chloro-2-fluorophenyl)-6-N-propylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(4-chloro-2-fluorophenyl)-6-N-propylpyrimidine-4,6-diamine is CCCNc1cc(Nc2ccc(Cl)cc2F)ncn1.
What is the InChIKey of 4-N-(4-chloro-2-fluorophenyl)-6-N-propylpyrimidine-4,6-diamine?
The InChIKey is KELUZCRFBYXLLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFN4/c1-2-5-16-12-7-13(18-8-17-12)19-11-4-3-9(14)6-10(11)15/h3-4,6-8H,2,5H2,1H3,(H2,16,17,18,19).
What are the key properties of 4-N-(4-chloro-2-fluorophenyl)-6-N-propylpyrimidine-4,6-diamine?
4-N-(4-chloro-2-fluorophenyl)-6-N-propylpyrimidine-4,6-diamine has a molecular weight of 280.73 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-chloro-2-fluorophenyl)-6-N-propylpyrimidine-4,6-diamine is sourced from PubChem (CID 80801204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).