4-(4-amino-5,6,7,8-tetrahydroquinazolin-2-yl)piperazine-1-carbaldehyde

C13H19N5O — CID 12602880

IUPAC4-(4-amino-5,6,7,8-tetrahydroquinazolin-2-yl)piperazine-1-carbaldehyde
SMILESNc1nc(N2CCN(C=O)CC2)nc2c1CCCC2
InChIInChI=1S/C13H19N5O/c14-12-10-3-1-2-4-11(10)15-13(16-12)18-7-5-17(9-19)6-8-18/h9H,1-8H2,(H2,14,15,16)
InChIKeyCBWFXARRLLXQHR-UHFFFAOYSA-N
MW261.33 g/mol
LogP0.22
Rot. Bonds2

About 4-(4-amino-5,6,7,8-tetrahydroquinazolin-2-yl)piperazine-1-carbaldehyde

4-(4-amino-5,6,7,8-tetrahydroquinazolin-2-yl)piperazine-1-carbaldehyde (PubChem CID 12602880) has the molecular formula C13H19N5O and a molecular weight of 261.33 g/mol. Its IUPAC name is 4-(4-amino-5,6,7,8-tetrahydroquinazolin-2-yl)piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-(4-amino-5,6,7,8-tetrahydroquinazolin-2-yl)piperazine-1-carbaldehyde
PubChem CID12602880
Molecular FormulaC13H19N5O
Molecular Weight261.33 g/mol
Exact Mass261.16
IUPAC Name4-(4-amino-5,6,7,8-tetrahydroquinazolin-2-yl)piperazine-1-carbaldehyde
SMILESNc1nc(N2CCN(C=O)CC2)nc2c1CCCC2
InChIInChI=1S/C13H19N5O/c14-12-10-3-1-2-4-11(10)15-13(16-12)18-7-5-17(9-19)6-8-18/h9H,1-8H2,(H2,14,15,16)
InChIKeyCBWFXARRLLXQHR-UHFFFAOYSA-N
XLogP0.22
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.33
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-5,6,7,8-tetrahydroquinazolin-2-yl)piperazine-1-carbaldehyde?
The IUPAC name of 4-(4-amino-5,6,7,8-tetrahydroquinazolin-2-yl)piperazine-1-carbaldehyde (CID 12602880) is 4-(4-amino-5,6,7,8-tetrahydroquinazolin-2-yl)piperazine-1-carbaldehyde.
What is the SMILES notation for 4-(4-amino-5,6,7,8-tetrahydroquinazolin-2-yl)piperazine-1-carbaldehyde?
The canonical SMILES for 4-(4-amino-5,6,7,8-tetrahydroquinazolin-2-yl)piperazine-1-carbaldehyde is Nc1nc(N2CCN(C=O)CC2)nc2c1CCCC2.
What is the InChIKey of 4-(4-amino-5,6,7,8-tetrahydroquinazolin-2-yl)piperazine-1-carbaldehyde?
The InChIKey is CBWFXARRLLXQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O/c14-12-10-3-1-2-4-11(10)15-13(16-12)18-7-5-17(9-19)6-8-18/h9H,1-8H2,(H2,14,15,16).
What are the key properties of 4-(4-amino-5,6,7,8-tetrahydroquinazolin-2-yl)piperazine-1-carbaldehyde?
4-(4-amino-5,6,7,8-tetrahydroquinazolin-2-yl)piperazine-1-carbaldehyde has a molecular weight of 261.33 g/mol, XLogP of 0.22, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-5,6,7,8-tetrahydroquinazolin-2-yl)piperazine-1-carbaldehyde is sourced from PubChem (CID 12602880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).