1-[(5Z)-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-3-methylpiperidin-3-ol

C20H27ClN4O — CID 172596121

IUPAC1-[(5Z)-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-3-methylpiperidin-3-ol
SMILESC/C=C1C(=N\C(C)CC)\C=Cc2nc(Cl)nc(N3CCCC(C)(O)C3)c2\1
InChIInChI=1S/C20H27ClN4O/c1-5-13(3)22-15-8-9-16-17(14(15)6-2)18(24-19(21)23-16)25-11-7-10-20(4,26)12-25/h6,8-9,13,26H,5,7,10-12H2,1-4H3/b14-6+,22-15+
InChIKeyDDMMAQNNOUSNBC-MLUQCUIJSA-N
MW374.92 g/mol
LogP4.15
Rot. Bonds3

About 1-[(5Z)-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-3-methylpiperidin-3-ol

1-[(5Z)-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-3-methylpiperidin-3-ol (PubChem CID 172596121) has the molecular formula C20H27ClN4O and a molecular weight of 374.92 g/mol. Its IUPAC name is 1-[(5Z)-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-3-methylpiperidin-3-ol.

Molecular Properties

Compound Name1-[(5Z)-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-3-methylpiperidin-3-ol
PubChem CID172596121
Molecular FormulaC20H27ClN4O
Molecular Weight374.92 g/mol
Exact Mass374.19
IUPAC Name1-[(5Z)-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-3-methylpiperidin-3-ol
SMILESC/C=C1C(=N\C(C)CC)\C=Cc2nc(Cl)nc(N3CCCC(C)(O)C3)c2\1
InChIInChI=1S/C20H27ClN4O/c1-5-13(3)22-15-8-9-16-17(14(15)6-2)18(24-19(21)23-16)25-11-7-10-20(4,26)12-25/h6,8-9,13,26H,5,7,10-12H2,1-4H3/b14-6+,22-15+
InChIKeyDDMMAQNNOUSNBC-MLUQCUIJSA-N
XLogP4.15
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.92
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1-[(5Z)-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-3-methylpiperidin-3-ol 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

(3R)-1-(7-benzyl-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-3-methylpiperidin-3-ol
CID 164799065
1-(7-benzyl-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-3-methylpiperidin-3-ol
CID 164799167
1-[(4-Amino-5,5-dimethyl-6,8-dihydrobenzo[h]quinazolin-8-id-7-yl)-methylamino]-2-methylpropan-2-ol;ethane;osmium(1+)
CID 168239091
1-[(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-3-methylazepan-3-ol
CID 172596016
1-[(5Z)-7-bromo-2-chloro-5-ethylidene-6-propan-2-yliminoquinazolin-4-yl]-4-methylazepan-4-ol
CID 172596055
1-[8-[(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]propan-2-ol
CID 172596201
1-[3-[(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-2-ol
CID 172596332
1-[(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]azepan-4-ol
CID 172596457
4-[(5Z)-6-butan-2-ylimino-5-ethylidene-2-methylquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol
CID 172596579
1-[4-(5-Benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-2-methylpropan-2-ol
CID 46029471

Frequently Asked Questions

What is the IUPAC name of 1-[(5Z)-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-3-methylpiperidin-3-ol?
The IUPAC name of 1-[(5Z)-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-3-methylpiperidin-3-ol (CID 172596121) is 1-[(5Z)-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-3-methylpiperidin-3-ol.
What is the SMILES notation for 1-[(5Z)-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-3-methylpiperidin-3-ol?
The canonical SMILES for 1-[(5Z)-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-3-methylpiperidin-3-ol is C/C=C1C(=N\C(C)CC)\C=Cc2nc(Cl)nc(N3CCCC(C)(O)C3)c2\1.
What is the InChIKey of 1-[(5Z)-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-3-methylpiperidin-3-ol?
The InChIKey is DDMMAQNNOUSNBC-MLUQCUIJSA-N. The full InChI is InChI=1S/C20H27ClN4O/c1-5-13(3)22-15-8-9-16-17(14(15)6-2)18(24-19(21)23-16)25-11-7-10-20(4,26)12-25/h6,8-9,13,26H,5,7,10-12H2,1-4H3/b14-6+,22-15+.
What are the key properties of 1-[(5Z)-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-3-methylpiperidin-3-ol?
1-[(5Z)-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-3-methylpiperidin-3-ol has a molecular weight of 374.92 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5Z)-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-3-methylpiperidin-3-ol is sourced from PubChem (CID 172596121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).