4-N-butyl-6-methyl-5-[3-(2-methylbenzimidazol-1-yl)propyl]pyrimidine-2,4-diamine

C20H28N6 — CID 135271016

IUPAC4-N-butyl-6-methyl-5-[3-(2-methylbenzimidazol-1-yl)propyl]pyrimidine-2,4-diamine
SMILESCCCCNc1nc(N)nc(C)c1CCCn1c(C)nc2ccccc21
InChIInChI=1S/C20H28N6/c1-4-5-12-22-19-16(14(2)23-20(21)25-19)9-8-13-26-15(3)24-17-10-6-7-11-18(17)26/h6-7,10-11H,4-5,8-9,12-13H2,1-3H3,(H3,21,22,23,25)
InChIKeyIUYQVQWVHHFRKI-UHFFFAOYSA-N
MW352.49 g/mol
LogP3.87
Rot. Bonds8

About 4-N-butyl-6-methyl-5-[3-(2-methylbenzimidazol-1-yl)propyl]pyrimidine-2,4-diamine

4-N-butyl-6-methyl-5-[3-(2-methylbenzimidazol-1-yl)propyl]pyrimidine-2,4-diamine (PubChem CID 135271016) has the molecular formula C20H28N6 and a molecular weight of 352.49 g/mol. Its IUPAC name is 4-N-butyl-6-methyl-5-[3-(2-methylbenzimidazol-1-yl)propyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-butyl-6-methyl-5-[3-(2-methylbenzimidazol-1-yl)propyl]pyrimidine-2,4-diamine
PubChem CID135271016
Molecular FormulaC20H28N6
Molecular Weight352.49 g/mol
Exact Mass352.24
IUPAC Name4-N-butyl-6-methyl-5-[3-(2-methylbenzimidazol-1-yl)propyl]pyrimidine-2,4-diamine
SMILESCCCCNc1nc(N)nc(C)c1CCCn1c(C)nc2ccccc21
InChIInChI=1S/C20H28N6/c1-4-5-12-22-19-16(14(2)23-20(21)25-19)9-8-13-26-15(3)24-17-10-6-7-11-18(17)26/h6-7,10-11H,4-5,8-9,12-13H2,1-3H3,(H3,21,22,23,25)
InChIKeyIUYQVQWVHHFRKI-UHFFFAOYSA-N
XLogP3.87
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.49
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 4-N-butyl-6-methyl-5-[3-(2-methylbenzimidazol-1-yl)propyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-butyl-6-methyl-5-[3-(2-methylbenzimidazol-1-yl)propyl]pyrimidine-2,4-diamine (CID 135271016) is 4-N-butyl-6-methyl-5-[3-(2-methylbenzimidazol-1-yl)propyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-butyl-6-methyl-5-[3-(2-methylbenzimidazol-1-yl)propyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-butyl-6-methyl-5-[3-(2-methylbenzimidazol-1-yl)propyl]pyrimidine-2,4-diamine is CCCCNc1nc(N)nc(C)c1CCCn1c(C)nc2ccccc21.
What is the InChIKey of 4-N-butyl-6-methyl-5-[3-(2-methylbenzimidazol-1-yl)propyl]pyrimidine-2,4-diamine?
The InChIKey is IUYQVQWVHHFRKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6/c1-4-5-12-22-19-16(14(2)23-20(21)25-19)9-8-13-26-15(3)24-17-10-6-7-11-18(17)26/h6-7,10-11H,4-5,8-9,12-13H2,1-3H3,(H3,21,22,23,25).
What are the key properties of 4-N-butyl-6-methyl-5-[3-(2-methylbenzimidazol-1-yl)propyl]pyrimidine-2,4-diamine?
4-N-butyl-6-methyl-5-[3-(2-methylbenzimidazol-1-yl)propyl]pyrimidine-2,4-diamine has a molecular weight of 352.49 g/mol, XLogP of 3.87, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-butyl-6-methyl-5-[3-(2-methylbenzimidazol-1-yl)propyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 135271016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).