4-N-(6-propylpyrimidin-4-yl)benzene-1,4-diamine

C13H16N4 — CID 61240712

IUPAC4-N-(6-propylpyrimidin-4-yl)benzene-1,4-diamine
SMILESCCCc1cc(Nc2ccc(N)cc2)ncn1
InChIInChI=1S/C13H16N4/c1-2-3-12-8-13(16-9-15-12)17-11-6-4-10(14)5-7-11/h4-9H,2-3,14H2,1H3,(H,15,16,17)
InChIKeyPHYHADUIFCXNCZ-UHFFFAOYSA-N
MW228.30 g/mol
LogP2.75
Rot. Bonds4

About 4-N-(6-propylpyrimidin-4-yl)benzene-1,4-diamine

4-N-(6-propylpyrimidin-4-yl)benzene-1,4-diamine (PubChem CID 61240712) has the molecular formula C13H16N4 and a molecular weight of 228.30 g/mol. Its IUPAC name is 4-N-(6-propylpyrimidin-4-yl)benzene-1,4-diamine.

Molecular Properties

Compound Name4-N-(6-propylpyrimidin-4-yl)benzene-1,4-diamine
PubChem CID61240712
Molecular FormulaC13H16N4
Molecular Weight228.30 g/mol
Exact Mass228.14
IUPAC Name4-N-(6-propylpyrimidin-4-yl)benzene-1,4-diamine
SMILESCCCc1cc(Nc2ccc(N)cc2)ncn1
InChIInChI=1S/C13H16N4/c1-2-3-12-8-13(16-9-15-12)17-11-6-4-10(14)5-7-11/h4-9H,2-3,14H2,1H3,(H,15,16,17)
InChIKeyPHYHADUIFCXNCZ-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': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-(6-propylpyrimidin-4-yl)benzene-1,4-diamine?
The IUPAC name of 4-N-(6-propylpyrimidin-4-yl)benzene-1,4-diamine (CID 61240712) is 4-N-(6-propylpyrimidin-4-yl)benzene-1,4-diamine.
What is the SMILES notation for 4-N-(6-propylpyrimidin-4-yl)benzene-1,4-diamine?
The canonical SMILES for 4-N-(6-propylpyrimidin-4-yl)benzene-1,4-diamine is CCCc1cc(Nc2ccc(N)cc2)ncn1.
What is the InChIKey of 4-N-(6-propylpyrimidin-4-yl)benzene-1,4-diamine?
The InChIKey is PHYHADUIFCXNCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4/c1-2-3-12-8-13(16-9-15-12)17-11-6-4-10(14)5-7-11/h4-9H,2-3,14H2,1H3,(H,15,16,17).
What are the key properties of 4-N-(6-propylpyrimidin-4-yl)benzene-1,4-diamine?
4-N-(6-propylpyrimidin-4-yl)benzene-1,4-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 4-N-(6-propylpyrimidin-4-yl)benzene-1,4-diamine is sourced from PubChem (CID 61240712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).