4-(5-amino-2-methylphenyl)-6-N-methyl-1,4-dihydropyrimidine-2,6-diamine

C12H17N5 — CID 118568153

IUPAC4-(5-amino-2-methylphenyl)-6-N-methyl-1,4-dihydropyrimidine-2,6-diamine
SMILESCNC1=CC(c2cc(N)ccc2C)N=C(N)N1
InChIInChI=1S/C12H17N5/c1-7-3-4-8(13)5-9(7)10-6-11(15-2)17-12(14)16-10/h3-6,10,15H,13H2,1-2H3,(H3,14,16,17)
InChIKeyPLLKLIWHTVFFAQ-UHFFFAOYSA-N
MW231.30 g/mol
LogP0.60
Rot. Bonds2

About 4-(5-amino-2-methylphenyl)-6-N-methyl-1,4-dihydropyrimidine-2,6-diamine

4-(5-amino-2-methylphenyl)-6-N-methyl-1,4-dihydropyrimidine-2,6-diamine (PubChem CID 118568153) has the molecular formula C12H17N5 and a molecular weight of 231.30 g/mol. Its IUPAC name is 4-(5-amino-2-methylphenyl)-6-N-methyl-1,4-dihydropyrimidine-2,6-diamine.

Molecular Properties

Compound Name4-(5-amino-2-methylphenyl)-6-N-methyl-1,4-dihydropyrimidine-2,6-diamine
PubChem CID118568153
Molecular FormulaC12H17N5
Molecular Weight231.30 g/mol
Exact Mass231.15
IUPAC Name4-(5-amino-2-methylphenyl)-6-N-methyl-1,4-dihydropyrimidine-2,6-diamine
SMILESCNC1=CC(c2cc(N)ccc2C)N=C(N)N1
InChIInChI=1S/C12H17N5/c1-7-3-4-8(13)5-9(7)10-6-11(15-2)17-12(14)16-10/h3-6,10,15H,13H2,1-2H3,(H3,14,16,17)
InChIKeyPLLKLIWHTVFFAQ-UHFFFAOYSA-N
XLogP0.60
TPSA88.46 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 50.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(5-amino-2-methylphenyl)-6-N-methyl-1,4-dihydropyrimidine-2,6-diamine?
The IUPAC name of 4-(5-amino-2-methylphenyl)-6-N-methyl-1,4-dihydropyrimidine-2,6-diamine (CID 118568153) is 4-(5-amino-2-methylphenyl)-6-N-methyl-1,4-dihydropyrimidine-2,6-diamine.
What is the SMILES notation for 4-(5-amino-2-methylphenyl)-6-N-methyl-1,4-dihydropyrimidine-2,6-diamine?
The canonical SMILES for 4-(5-amino-2-methylphenyl)-6-N-methyl-1,4-dihydropyrimidine-2,6-diamine is CNC1=CC(c2cc(N)ccc2C)N=C(N)N1.
What is the InChIKey of 4-(5-amino-2-methylphenyl)-6-N-methyl-1,4-dihydropyrimidine-2,6-diamine?
The InChIKey is PLLKLIWHTVFFAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5/c1-7-3-4-8(13)5-9(7)10-6-11(15-2)17-12(14)16-10/h3-6,10,15H,13H2,1-2H3,(H3,14,16,17).
What are the key properties of 4-(5-amino-2-methylphenyl)-6-N-methyl-1,4-dihydropyrimidine-2,6-diamine?
4-(5-amino-2-methylphenyl)-6-N-methyl-1,4-dihydropyrimidine-2,6-diamine has a molecular weight of 231.30 g/mol, XLogP of 0.60, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-amino-2-methylphenyl)-6-N-methyl-1,4-dihydropyrimidine-2,6-diamine is sourced from PubChem (CID 118568153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).