4-N-butyl-6-methyl-5-(3-pyrrolidin-1-ylpropyl)pyrimidine-2,4-diamine

C16H29N5 — CID 135271038

IUPAC4-N-butyl-6-methyl-5-(3-pyrrolidin-1-ylpropyl)pyrimidine-2,4-diamine
SMILESCCCCNc1nc(N)nc(C)c1CCCN1CCCC1
InChIInChI=1S/C16H29N5/c1-3-4-9-18-15-14(13(2)19-16(17)20-15)8-7-12-21-10-5-6-11-21/h3-12H2,1-2H3,(H3,17,18,19,20)
InChIKeyDFMSORJNUNCLLC-UHFFFAOYSA-N
MW291.44 g/mol
LogP2.61
Rot. Bonds8

About 4-N-butyl-6-methyl-5-(3-pyrrolidin-1-ylpropyl)pyrimidine-2,4-diamine

4-N-butyl-6-methyl-5-(3-pyrrolidin-1-ylpropyl)pyrimidine-2,4-diamine (PubChem CID 135271038) has the molecular formula C16H29N5 and a molecular weight of 291.44 g/mol. Its IUPAC name is 4-N-butyl-6-methyl-5-(3-pyrrolidin-1-ylpropyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-butyl-6-methyl-5-(3-pyrrolidin-1-ylpropyl)pyrimidine-2,4-diamine
PubChem CID135271038
Molecular FormulaC16H29N5
Molecular Weight291.44 g/mol
Exact Mass291.24
IUPAC Name4-N-butyl-6-methyl-5-(3-pyrrolidin-1-ylpropyl)pyrimidine-2,4-diamine
SMILESCCCCNc1nc(N)nc(C)c1CCCN1CCCC1
InChIInChI=1S/C16H29N5/c1-3-4-9-18-15-14(13(2)19-16(17)20-15)8-7-12-21-10-5-6-11-21/h3-12H2,1-2H3,(H3,17,18,19,20)
InChIKeyDFMSORJNUNCLLC-UHFFFAOYSA-N
XLogP2.61
TPSA67.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-N-butyl-6-methyl-5-(3-pyrrolidin-1-ylpropyl)pyrimidine-2,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-N-butyl-6-methyl-5-(3-pyrrolidin-1-ylpropyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-butyl-6-methyl-5-(3-pyrrolidin-1-ylpropyl)pyrimidine-2,4-diamine (CID 135271038) is 4-N-butyl-6-methyl-5-(3-pyrrolidin-1-ylpropyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-butyl-6-methyl-5-(3-pyrrolidin-1-ylpropyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-butyl-6-methyl-5-(3-pyrrolidin-1-ylpropyl)pyrimidine-2,4-diamine is CCCCNc1nc(N)nc(C)c1CCCN1CCCC1.
What is the InChIKey of 4-N-butyl-6-methyl-5-(3-pyrrolidin-1-ylpropyl)pyrimidine-2,4-diamine?
The InChIKey is DFMSORJNUNCLLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5/c1-3-4-9-18-15-14(13(2)19-16(17)20-15)8-7-12-21-10-5-6-11-21/h3-12H2,1-2H3,(H3,17,18,19,20).
What are the key properties of 4-N-butyl-6-methyl-5-(3-pyrrolidin-1-ylpropyl)pyrimidine-2,4-diamine?
4-N-butyl-6-methyl-5-(3-pyrrolidin-1-ylpropyl)pyrimidine-2,4-diamine has a molecular weight of 291.44 g/mol, XLogP of 2.61, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-butyl-6-methyl-5-(3-pyrrolidin-1-ylpropyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 135271038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).