N-butyl-2-piperazin-1-yl-5,6,7,8-tetrahydroquinazolin-4-amine

C16H27N5 — CID 12602903

IUPACN-butyl-2-piperazin-1-yl-5,6,7,8-tetrahydroquinazolin-4-amine
SMILESCCCCNc1nc(N2CCNCC2)nc2c1CCCC2
InChIInChI=1S/C16H27N5/c1-2-3-8-18-15-13-6-4-5-7-14(13)19-16(20-15)21-11-9-17-10-12-21/h17H,2-12H2,1H3,(H,18,19,20)
InChIKeyVQYBQOWPNOIVRF-UHFFFAOYSA-N
MW289.43 g/mol
LogP1.98
Rot. Bonds5

About N-butyl-2-piperazin-1-yl-5,6,7,8-tetrahydroquinazolin-4-amine

N-butyl-2-piperazin-1-yl-5,6,7,8-tetrahydroquinazolin-4-amine (PubChem CID 12602903) has the molecular formula C16H27N5 and a molecular weight of 289.43 g/mol. Its IUPAC name is N-butyl-2-piperazin-1-yl-5,6,7,8-tetrahydroquinazolin-4-amine.

Molecular Properties

Compound NameN-butyl-2-piperazin-1-yl-5,6,7,8-tetrahydroquinazolin-4-amine
PubChem CID12602903
Molecular FormulaC16H27N5
Molecular Weight289.43 g/mol
Exact Mass289.23
IUPAC NameN-butyl-2-piperazin-1-yl-5,6,7,8-tetrahydroquinazolin-4-amine
SMILESCCCCNc1nc(N2CCNCC2)nc2c1CCCC2
InChIInChI=1S/C16H27N5/c1-2-3-8-18-15-13-6-4-5-7-14(13)19-16(20-15)21-11-9-17-10-12-21/h17H,2-12H2,1H3,(H,18,19,20)
InChIKeyVQYBQOWPNOIVRF-UHFFFAOYSA-N
XLogP1.98
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.43
LogP ≤ 51.98
H-Bond Donors ≤ 52
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 N-butyl-2-piperazin-1-yl-5,6,7,8-tetrahydroquinazolin-4-amine?
The IUPAC name of N-butyl-2-piperazin-1-yl-5,6,7,8-tetrahydroquinazolin-4-amine (CID 12602903) is N-butyl-2-piperazin-1-yl-5,6,7,8-tetrahydroquinazolin-4-amine.
What is the SMILES notation for N-butyl-2-piperazin-1-yl-5,6,7,8-tetrahydroquinazolin-4-amine?
The canonical SMILES for N-butyl-2-piperazin-1-yl-5,6,7,8-tetrahydroquinazolin-4-amine is CCCCNc1nc(N2CCNCC2)nc2c1CCCC2.
What is the InChIKey of N-butyl-2-piperazin-1-yl-5,6,7,8-tetrahydroquinazolin-4-amine?
The InChIKey is VQYBQOWPNOIVRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5/c1-2-3-8-18-15-13-6-4-5-7-14(13)19-16(20-15)21-11-9-17-10-12-21/h17H,2-12H2,1H3,(H,18,19,20).
What are the key properties of N-butyl-2-piperazin-1-yl-5,6,7,8-tetrahydroquinazolin-4-amine?
N-butyl-2-piperazin-1-yl-5,6,7,8-tetrahydroquinazolin-4-amine has a molecular weight of 289.43 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-piperazin-1-yl-5,6,7,8-tetrahydroquinazolin-4-amine is sourced from PubChem (CID 12602903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).