N'-[2-(2-methylphenyl)-4-phenylpyrimidin-5-yl]propane-1,3-diamine

C20H22N4 — CID 117211758

IUPACN'-[2-(2-methylphenyl)-4-phenylpyrimidin-5-yl]propane-1,3-diamine
SMILESCc1ccccc1-c1ncc(NCCCN)c(-c2ccccc2)n1
InChIInChI=1S/C20H22N4/c1-15-8-5-6-11-17(15)20-23-14-18(22-13-7-12-21)19(24-20)16-9-3-2-4-10-16/h2-6,8-11,14,22H,7,12-13,21H2,1H3
InChIKeyPQYRXWJYYJLYJS-UHFFFAOYSA-N
MW318.42 g/mol
LogP3.88
Rot. Bonds6

About N'-[2-(2-methylphenyl)-4-phenylpyrimidin-5-yl]propane-1,3-diamine

N'-[2-(2-methylphenyl)-4-phenylpyrimidin-5-yl]propane-1,3-diamine (PubChem CID 117211758) has the molecular formula C20H22N4 and a molecular weight of 318.42 g/mol. Its IUPAC name is N'-[2-(2-methylphenyl)-4-phenylpyrimidin-5-yl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-[2-(2-methylphenyl)-4-phenylpyrimidin-5-yl]propane-1,3-diamine
PubChem CID117211758
Molecular FormulaC20H22N4
Molecular Weight318.42 g/mol
Exact Mass318.18
IUPAC NameN'-[2-(2-methylphenyl)-4-phenylpyrimidin-5-yl]propane-1,3-diamine
SMILESCc1ccccc1-c1ncc(NCCCN)c(-c2ccccc2)n1
InChIInChI=1S/C20H22N4/c1-15-8-5-6-11-17(15)20-23-14-18(22-13-7-12-21)19(24-20)16-9-3-2-4-10-16/h2-6,8-11,14,22H,7,12-13,21H2,1H3
InChIKeyPQYRXWJYYJLYJS-UHFFFAOYSA-N
XLogP3.88
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[2-(2-methylphenyl)-4-phenylpyrimidin-5-yl]propane-1,3-diamine?
The IUPAC name of N'-[2-(2-methylphenyl)-4-phenylpyrimidin-5-yl]propane-1,3-diamine (CID 117211758) is N'-[2-(2-methylphenyl)-4-phenylpyrimidin-5-yl]propane-1,3-diamine.
What is the SMILES notation for N'-[2-(2-methylphenyl)-4-phenylpyrimidin-5-yl]propane-1,3-diamine?
The canonical SMILES for N'-[2-(2-methylphenyl)-4-phenylpyrimidin-5-yl]propane-1,3-diamine is Cc1ccccc1-c1ncc(NCCCN)c(-c2ccccc2)n1.
What is the InChIKey of N'-[2-(2-methylphenyl)-4-phenylpyrimidin-5-yl]propane-1,3-diamine?
The InChIKey is PQYRXWJYYJLYJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4/c1-15-8-5-6-11-17(15)20-23-14-18(22-13-7-12-21)19(24-20)16-9-3-2-4-10-16/h2-6,8-11,14,22H,7,12-13,21H2,1H3.
What are the key properties of N'-[2-(2-methylphenyl)-4-phenylpyrimidin-5-yl]propane-1,3-diamine?
N'-[2-(2-methylphenyl)-4-phenylpyrimidin-5-yl]propane-1,3-diamine has a molecular weight of 318.42 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(2-methylphenyl)-4-phenylpyrimidin-5-yl]propane-1,3-diamine is sourced from PubChem (CID 117211758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).