5-(4-aminobutyl)-4-N-butyl-6-phenylpyrimidine-2,4-diamine;dihydrochloride

C18H29Cl2N5 — CID 135260402

IUPAC5-(4-aminobutyl)-4-N-butyl-6-phenylpyrimidine-2,4-diamine;dihydrochloride
SMILESCCCCNc1nc(N)nc(-c2ccccc2)c1CCCCN.Cl.Cl
InChIInChI=1S/C18H27N5.2ClH/c1-2-3-13-21-17-15(11-7-8-12-19)16(22-18(20)23-17)14-9-5-4-6-10-14;;/h4-6,9-10H,2-3,7-8,11-13,19H2,1H3,(H3,20,21,22,23);2*1H
InChIKeyAWZMSQYOXBELQK-UHFFFAOYSA-N
MW386.37 g/mol
LogP4.06
Rot. Bonds9

About 5-(4-aminobutyl)-4-N-butyl-6-phenylpyrimidine-2,4-diamine;dihydrochloride

5-(4-aminobutyl)-4-N-butyl-6-phenylpyrimidine-2,4-diamine;dihydrochloride (PubChem CID 135260402) has the molecular formula C18H29Cl2N5 and a molecular weight of 386.37 g/mol. Its IUPAC name is 5-(4-aminobutyl)-4-N-butyl-6-phenylpyrimidine-2,4-diamine;dihydrochloride.

Molecular Properties

Compound Name5-(4-aminobutyl)-4-N-butyl-6-phenylpyrimidine-2,4-diamine;dihydrochloride
PubChem CID135260402
Molecular FormulaC18H29Cl2N5
Molecular Weight386.37 g/mol
Exact Mass385.18
IUPAC Name5-(4-aminobutyl)-4-N-butyl-6-phenylpyrimidine-2,4-diamine;dihydrochloride
SMILESCCCCNc1nc(N)nc(-c2ccccc2)c1CCCCN.Cl.Cl
InChIInChI=1S/C18H27N5.2ClH/c1-2-3-13-21-17-15(11-7-8-12-19)16(22-18(20)23-17)14-9-5-4-6-10-14;;/h4-6,9-10H,2-3,7-8,11-13,19H2,1H3,(H3,20,21,22,23);2*1H
InChIKeyAWZMSQYOXBELQK-UHFFFAOYSA-N
XLogP4.06
TPSA89.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.37
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 5-(4-aminobutyl)-4-N-butyl-6-phenylpyrimidine-2,4-diamine;dihydrochloride?
The IUPAC name of 5-(4-aminobutyl)-4-N-butyl-6-phenylpyrimidine-2,4-diamine;dihydrochloride (CID 135260402) is 5-(4-aminobutyl)-4-N-butyl-6-phenylpyrimidine-2,4-diamine;dihydrochloride.
What is the SMILES notation for 5-(4-aminobutyl)-4-N-butyl-6-phenylpyrimidine-2,4-diamine;dihydrochloride?
The canonical SMILES for 5-(4-aminobutyl)-4-N-butyl-6-phenylpyrimidine-2,4-diamine;dihydrochloride is CCCCNc1nc(N)nc(-c2ccccc2)c1CCCCN.Cl.Cl.
What is the InChIKey of 5-(4-aminobutyl)-4-N-butyl-6-phenylpyrimidine-2,4-diamine;dihydrochloride?
The InChIKey is AWZMSQYOXBELQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5.2ClH/c1-2-3-13-21-17-15(11-7-8-12-19)16(22-18(20)23-17)14-9-5-4-6-10-14;;/h4-6,9-10H,2-3,7-8,11-13,19H2,1H3,(H3,20,21,22,23);2*1H.
What are the key properties of 5-(4-aminobutyl)-4-N-butyl-6-phenylpyrimidine-2,4-diamine;dihydrochloride?
5-(4-aminobutyl)-4-N-butyl-6-phenylpyrimidine-2,4-diamine;dihydrochloride has a molecular weight of 386.37 g/mol, XLogP of 4.06, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-aminobutyl)-4-N-butyl-6-phenylpyrimidine-2,4-diamine;dihydrochloride is sourced from PubChem (CID 135260402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).