4-[(7S)-7-(furan-2-yl)-4-(methylamino)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]piperazine-1-carbaldehyde

C18H21N5O3 — CID 41286472

IUPAC4-[(7S)-7-(furan-2-yl)-4-(methylamino)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]piperazine-1-carbaldehyde
SMILESCNc1nc(N2CCN(C=O)CC2)nc2c1C(=O)C[C@@H](c1ccco1)C2
InChIInChI=1S/C18H21N5O3/c1-19-17-16-13(9-12(10-14(16)25)15-3-2-8-26-15)20-18(21-17)23-6-4-22(11-24)5-7-23/h2-3,8,11-12H,4-7,9-10H2,1H3,(H,19,20,21)/t12-/m0/s1
InChIKeyKNRYZHITRWESRY-LBPRGKRZSA-N
MW355.40 g/mol
LogP1.30
Rot. Bonds4

About 4-[(7S)-7-(furan-2-yl)-4-(methylamino)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]piperazine-1-carbaldehyde

4-[(7S)-7-(furan-2-yl)-4-(methylamino)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]piperazine-1-carbaldehyde (PubChem CID 41286472) has the molecular formula C18H21N5O3 and a molecular weight of 355.40 g/mol. Its IUPAC name is 4-[(7S)-7-(furan-2-yl)-4-(methylamino)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[(7S)-7-(furan-2-yl)-4-(methylamino)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]piperazine-1-carbaldehyde
PubChem CID41286472
Molecular FormulaC18H21N5O3
Molecular Weight355.40 g/mol
Exact Mass355.16
IUPAC Name4-[(7S)-7-(furan-2-yl)-4-(methylamino)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]piperazine-1-carbaldehyde
SMILESCNc1nc(N2CCN(C=O)CC2)nc2c1C(=O)C[C@@H](c1ccco1)C2
InChIInChI=1S/C18H21N5O3/c1-19-17-16-13(9-12(10-14(16)25)15-3-2-8-26-15)20-18(21-17)23-6-4-22(11-24)5-7-23/h2-3,8,11-12H,4-7,9-10H2,1H3,(H,19,20,21)/t12-/m0/s1
InChIKeyKNRYZHITRWESRY-LBPRGKRZSA-N
XLogP1.30
TPSA91.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[(7S)-7-(furan-2-yl)-4-(methylamino)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]piperazine-1-carbaldehyde with MolForge

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

Launch Full Analysis

Related Compounds

7-(furan-2-yl)-4-(methylamino)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one
CID 17168734
4-[7-(furan-2-yl)-4-methyl-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]piperazine-1-carbaldehyde
CID 4873963
2-[4-(3-chlorophenyl)piperazin-1-yl]-7-(furan-2-yl)-4-(methylamino)-7,8-dihydro-6H-quinazolin-5-one
CID 17168727
(7S)-4-(ethylamino)-7-(furan-2-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one
CID 29160235
(7R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-(furan-2-yl)-4-(methylamino)-7,8-dihydro-6H-quinazolin-5-one
CID 28990578
7-(furan-2-yl)-4-methyl-2-(4-phenylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one
CID 2990960
4-(ethylamino)-7-(furan-2-yl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]-7,8-dihydro-6H-quinazolin-5-one
CID 17036503
(7S)-4-(ethylamino)-7-(furan-2-yl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]-7,8-dihydro-6H-quinazolin-5-one
CID 29160251
(7R)-7-(furan-2-yl)-4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one
CID 40961693
2-[4-(2-fluorophenyl)piperazin-1-yl]-7-(furan-2-yl)-4-(4-methoxyanilino)-7,8-dihydro-6H-quinazolin-5-one
CID 43902914
(7S)-7-(furan-2-yl)-4-methyl-2-(4-pyridin-2-ylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one
CID 7601691
2-[4-(furan-2-carbonyl)piperazin-1-yl]-7-(furan-2-yl)-4-(4-methylanilino)-7,8-dihydro-6H-quinazolin-5-one
CID 43902865

Frequently Asked Questions

What is the IUPAC name of 4-[(7S)-7-(furan-2-yl)-4-(methylamino)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[(7S)-7-(furan-2-yl)-4-(methylamino)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]piperazine-1-carbaldehyde (CID 41286472) is 4-[(7S)-7-(furan-2-yl)-4-(methylamino)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[(7S)-7-(furan-2-yl)-4-(methylamino)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[(7S)-7-(furan-2-yl)-4-(methylamino)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]piperazine-1-carbaldehyde is CNc1nc(N2CCN(C=O)CC2)nc2c1C(=O)C[C@@H](c1ccco1)C2.
What is the InChIKey of 4-[(7S)-7-(furan-2-yl)-4-(methylamino)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]piperazine-1-carbaldehyde?
The InChIKey is KNRYZHITRWESRY-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H21N5O3/c1-19-17-16-13(9-12(10-14(16)25)15-3-2-8-26-15)20-18(21-17)23-6-4-22(11-24)5-7-23/h2-3,8,11-12H,4-7,9-10H2,1H3,(H,19,20,21)/t12-/m0/s1.
What are the key properties of 4-[(7S)-7-(furan-2-yl)-4-(methylamino)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]piperazine-1-carbaldehyde?
4-[(7S)-7-(furan-2-yl)-4-(methylamino)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]piperazine-1-carbaldehyde has a molecular weight of 355.40 g/mol, XLogP of 1.30, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7S)-7-(furan-2-yl)-4-(methylamino)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]piperazine-1-carbaldehyde is sourced from PubChem (CID 41286472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).