3-N-(5-propylpyrimidin-2-yl)benzene-1,3-diamine

C13H16N4 — CID 116974873

IUPAC3-N-(5-propylpyrimidin-2-yl)benzene-1,3-diamine
SMILESCCCc1cnc(Nc2cccc(N)c2)nc1
InChIInChI=1S/C13H16N4/c1-2-4-10-8-15-13(16-9-10)17-12-6-3-5-11(14)7-12/h3,5-9H,2,4,14H2,1H3,(H,15,16,17)
InChIKeyJEXDQIXGXFUILK-UHFFFAOYSA-N
MW228.30 g/mol
LogP2.75
Rot. Bonds4

About 3-N-(5-propylpyrimidin-2-yl)benzene-1,3-diamine

3-N-(5-propylpyrimidin-2-yl)benzene-1,3-diamine (PubChem CID 116974873) has the molecular formula C13H16N4 and a molecular weight of 228.30 g/mol. Its IUPAC name is 3-N-(5-propylpyrimidin-2-yl)benzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(5-propylpyrimidin-2-yl)benzene-1,3-diamine
PubChem CID116974873
Molecular FormulaC13H16N4
Molecular Weight228.30 g/mol
Exact Mass228.14
IUPAC Name3-N-(5-propylpyrimidin-2-yl)benzene-1,3-diamine
SMILESCCCc1cnc(Nc2cccc(N)c2)nc1
InChIInChI=1S/C13H16N4/c1-2-4-10-8-15-13(16-9-10)17-12-6-3-5-11(14)7-12/h3,5-9H,2,4,14H2,1H3,(H,15,16,17)
InChIKeyJEXDQIXGXFUILK-UHFFFAOYSA-N
XLogP2.75
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-N-(5-ethylpyrimidin-2-yl)-1-N-methylbenzene-1,3-diamine
CID 116974888
2-N,4-N-bis(3-aminophenyl)-5-fluoropyrimidine-2,4-diamine;hydron
CID 69247498
2-N-(3-aminophenyl)-4-N,6-N-dibenzyl-1,3,5-triazine-2,4,6-triamine;ethane
CID 91094549
ethane;3-propylaniline;vanadium
CID 143596420
2-N,4-N-bis(3-aminophenyl)-6-N-[2-(4-aminophenyl)ethyl]-1,3,5-triazine-2,4,6-triamine
CID 11683342
2-N,4-N-bis(3-aminophenyl)-6-N-[(4-aminophenyl)methyl]-1,3,5-triazine-2,4,6-triamine
CID 11546096
3-N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)benzene-1,3-diamine
CID 82057620
3-N-(4-methyl-5-thiophen-3-ylpyrimidin-2-yl)benzene-1,3-diamine
CID 69466470
3-[3-(4-propylphenoxy)propoxy]aniline
CID 62548550
1-(3-aminophenyl)-3-ethylthiourea
CID 122416783
5-[2-(3-aminophenyl)ethenyl]-2-N-(3-fluorophenyl)-4-N-propylpyrimidine-2,4-diamine
CID 123393726
4-N-(3-aminophenyl)-5-fluoro-2-N-(3-fluoro-4-methoxyphenyl)pyrimidine-2,4-diamine
CID 139565423

Frequently Asked Questions

What is the IUPAC name of 3-N-(5-propylpyrimidin-2-yl)benzene-1,3-diamine?
The IUPAC name of 3-N-(5-propylpyrimidin-2-yl)benzene-1,3-diamine (CID 116974873) is 3-N-(5-propylpyrimidin-2-yl)benzene-1,3-diamine.
What is the SMILES notation for 3-N-(5-propylpyrimidin-2-yl)benzene-1,3-diamine?
The canonical SMILES for 3-N-(5-propylpyrimidin-2-yl)benzene-1,3-diamine is CCCc1cnc(Nc2cccc(N)c2)nc1.
What is the InChIKey of 3-N-(5-propylpyrimidin-2-yl)benzene-1,3-diamine?
The InChIKey is JEXDQIXGXFUILK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4/c1-2-4-10-8-15-13(16-9-10)17-12-6-3-5-11(14)7-12/h3,5-9H,2,4,14H2,1H3,(H,15,16,17).
What are the key properties of 3-N-(5-propylpyrimidin-2-yl)benzene-1,3-diamine?
3-N-(5-propylpyrimidin-2-yl)benzene-1,3-diamine has a molecular weight of 228.30 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(5-propylpyrimidin-2-yl)benzene-1,3-diamine is sourced from PubChem (CID 116974873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).