6-chloro-4-ethynyl-4-propan-2-yl-1H-quinazoline

C13H13ClN2 — CID 154446332

IUPAC6-chloro-4-ethynyl-4-propan-2-yl-1H-quinazoline
SMILESC#CC1(C(C)C)N=CNc2ccc(Cl)cc21
InChIInChI=1S/C13H13ClN2/c1-4-13(9(2)3)11-7-10(14)5-6-12(11)15-8-16-13/h1,5-9H,2-3H3,(H,15,16)
InChIKeySKDGYTVWHZPXBK-UHFFFAOYSA-N
MW232.71 g/mol
LogP3.28
Rot. Bonds1

About 6-chloro-4-ethynyl-4-propan-2-yl-1H-quinazoline

6-chloro-4-ethynyl-4-propan-2-yl-1H-quinazoline (PubChem CID 154446332) has the molecular formula C13H13ClN2 and a molecular weight of 232.71 g/mol. Its IUPAC name is 6-chloro-4-ethynyl-4-propan-2-yl-1H-quinazoline.

Molecular Properties

Compound Name6-chloro-4-ethynyl-4-propan-2-yl-1H-quinazoline
PubChem CID154446332
Molecular FormulaC13H13ClN2
Molecular Weight232.71 g/mol
Exact Mass232.08
IUPAC Name6-chloro-4-ethynyl-4-propan-2-yl-1H-quinazoline
SMILESC#CC1(C(C)C)N=CNc2ccc(Cl)cc21
InChIInChI=1S/C13H13ClN2/c1-4-13(9(2)3)11-7-10(14)5-6-12(11)15-8-16-13/h1,5-9H,2-3H3,(H,15,16)
InChIKeySKDGYTVWHZPXBK-UHFFFAOYSA-N
XLogP3.28
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.71
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-chloro-4-ethynyl-4-propan-2-yl-1H-quinazoline 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

5-chloro-3-methyl-3-propan-2-yl-1,2-dihydroindole
CID 106701880
6-chloro-4-(dimethoxymethyl)-4-ethynyl-1,3-dihydroquinazolin-2-one
CID 54271245
6-chloro-4-(cyclopropylmethyl)-4-ethynyl-2,3-dihydro-1H-quinazoline-2-carbaldehyde
CID 174415581
7-chloro-5-(3-methylbutyl)-5-(trifluoromethyl)-1H-1,4-benzodiazepin-2-one
CID 18416064
(4S)-6-chloro-4-(3-methylbut-1-ynyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one
CID 15491067
(2R)-2-(2,4-dichlorophenyl)-2-propan-2-yloxirane
CID 173217584
7-chlorospiro[1,2,3,4-tetrahydro-1-benzazepine-5,1'-cyclopropane]
CID 170250564
2-[(7-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)amino]propan-1-ol
CID 135845265
5-chloro-3,3-dimethylindole
CID 22609005
(1R)-1-(4-chloro-2-fluorophenyl)prop-2-yn-1-amine
CID 97000239
6-chloro-2,2-dimethyl-1,3-dihydroindole
CID 84718600
1-(5-chloro-3-methyl-2-morpholin-4-yl-1,2-dihydroindol-3-yl)ethanone
CID 174380705

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-ethynyl-4-propan-2-yl-1H-quinazoline?
The IUPAC name of 6-chloro-4-ethynyl-4-propan-2-yl-1H-quinazoline (CID 154446332) is 6-chloro-4-ethynyl-4-propan-2-yl-1H-quinazoline.
What is the SMILES notation for 6-chloro-4-ethynyl-4-propan-2-yl-1H-quinazoline?
The canonical SMILES for 6-chloro-4-ethynyl-4-propan-2-yl-1H-quinazoline is C#CC1(C(C)C)N=CNc2ccc(Cl)cc21.
What is the InChIKey of 6-chloro-4-ethynyl-4-propan-2-yl-1H-quinazoline?
The InChIKey is SKDGYTVWHZPXBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2/c1-4-13(9(2)3)11-7-10(14)5-6-12(11)15-8-16-13/h1,5-9H,2-3H3,(H,15,16).
What are the key properties of 6-chloro-4-ethynyl-4-propan-2-yl-1H-quinazoline?
6-chloro-4-ethynyl-4-propan-2-yl-1H-quinazoline has a molecular weight of 232.71 g/mol, XLogP of 3.28, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-ethynyl-4-propan-2-yl-1H-quinazoline is sourced from PubChem (CID 154446332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).