4-N-(3-methylphenyl)-6-N-(3-phenylpropyl)pyrimidine-4,6-diamine

C20H22N4 — CID 112863578

IUPAC4-N-(3-methylphenyl)-6-N-(3-phenylpropyl)pyrimidine-4,6-diamine
SMILESCc1cccc(Nc2cc(NCCCc3ccccc3)ncn2)c1
InChIInChI=1S/C20H22N4/c1-16-7-5-11-18(13-16)24-20-14-19(22-15-23-20)21-12-6-10-17-8-3-2-4-9-17/h2-5,7-9,11,13-15H,6,10,12H2,1H3,(H2,21,22,23,24)
InChIKeyXNLSGLWPOGHQOJ-UHFFFAOYSA-N
MW318.42 g/mol
LogP4.57
Rot. Bonds7

About 4-N-(3-methylphenyl)-6-N-(3-phenylpropyl)pyrimidine-4,6-diamine

4-N-(3-methylphenyl)-6-N-(3-phenylpropyl)pyrimidine-4,6-diamine (PubChem CID 112863578) has the molecular formula C20H22N4 and a molecular weight of 318.42 g/mol. Its IUPAC name is 4-N-(3-methylphenyl)-6-N-(3-phenylpropyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(3-methylphenyl)-6-N-(3-phenylpropyl)pyrimidine-4,6-diamine
PubChem CID112863578
Molecular FormulaC20H22N4
Molecular Weight318.42 g/mol
Exact Mass318.18
IUPAC Name4-N-(3-methylphenyl)-6-N-(3-phenylpropyl)pyrimidine-4,6-diamine
SMILESCc1cccc(Nc2cc(NCCCc3ccccc3)ncn2)c1
InChIInChI=1S/C20H22N4/c1-16-7-5-11-18(13-16)24-20-14-19(22-15-23-20)21-12-6-10-17-8-3-2-4-9-17/h2-5,7-9,11,13-15H,6,10,12H2,1H3,(H2,21,22,23,24)
InChIKeyXNLSGLWPOGHQOJ-UHFFFAOYSA-N
XLogP4.57
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 54.57
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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Related Compounds

6-N-[(3-methylphenyl)methyl]-4-N-phenylpyrimidine-4,6-diamine
CID 112859074
6-methyl-4-N-(3-methylphenyl)-2-N-(3-phenylpropyl)pyrimidine-2,4-diamine
CID 112924413
4-N-(5-methyl-1,2-oxazol-3-yl)-6-N-(3-phenylpropyl)pyrimidine-4,6-diamine
CID 112863632
4-N-(2,5-dimethylphenyl)-6-N-(2-phenylethyl)pyrimidine-4,6-diamine
CID 112861082
4-N-(2-bromo-4-methylphenyl)-6-N-(2-phenylethyl)pyrimidine-4,6-diamine
CID 112861137
N-[3-(3-methylphenyl)propyl]aniline
CID 62365007
4-N-(3-chlorophenyl)-2-methyl-6-N-(3-phenylpropyl)pyrimidine-4,6-diamine
CID 112875777
6-ethoxy-N-(3-phenylpropyl)pyrimidin-4-amine
CID 66328382
4-N-(3,4-dimethoxyphenyl)-6-N-(2-phenylethyl)pyrimidine-4,6-diamine
CID 112861116
6-N-(3-phenylpropyl)-4-N-(pyridin-4-ylmethyl)pyrimidine-4,6-diamine
CID 112860904
4-N-(2-bromophenyl)-6-N-(3-methylphenyl)pyrimidine-4,6-diamine
CID 112864909
4-N,4-N-diethyl-6-N-(3-phenylpropyl)pyrimidine-4,6-diamine
CID 112863444

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-methylphenyl)-6-N-(3-phenylpropyl)pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(3-methylphenyl)-6-N-(3-phenylpropyl)pyrimidine-4,6-diamine (CID 112863578) is 4-N-(3-methylphenyl)-6-N-(3-phenylpropyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(3-methylphenyl)-6-N-(3-phenylpropyl)pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(3-methylphenyl)-6-N-(3-phenylpropyl)pyrimidine-4,6-diamine is Cc1cccc(Nc2cc(NCCCc3ccccc3)ncn2)c1.
What is the InChIKey of 4-N-(3-methylphenyl)-6-N-(3-phenylpropyl)pyrimidine-4,6-diamine?
The InChIKey is XNLSGLWPOGHQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4/c1-16-7-5-11-18(13-16)24-20-14-19(22-15-23-20)21-12-6-10-17-8-3-2-4-9-17/h2-5,7-9,11,13-15H,6,10,12H2,1H3,(H2,21,22,23,24).
What are the key properties of 4-N-(3-methylphenyl)-6-N-(3-phenylpropyl)pyrimidine-4,6-diamine?
4-N-(3-methylphenyl)-6-N-(3-phenylpropyl)pyrimidine-4,6-diamine has a molecular weight of 318.42 g/mol, XLogP of 4.57, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-methylphenyl)-6-N-(3-phenylpropyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 112863578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).