6-chloro-4-cyclopropyl-4-(2-pyridin-2-ylethynyl)-1,3-dihydroquinazolin-2-one;hydrate

C18H16ClN3O2 — CID 67808482

IUPAC6-chloro-4-cyclopropyl-4-(2-pyridin-2-ylethynyl)-1,3-dihydroquinazolin-2-one;hydrate
SMILESO.O=C1Nc2ccc(Cl)cc2C(C#Cc2ccccn2)(C2CC2)N1
InChIInChI=1S/C18H14ClN3O.H2O/c19-13-6-7-16-15(11-13)18(12-4-5-12,22-17(23)21-16)9-8-14-3-1-2-10-20-14;/h1-3,6-7,10-12H,4-5H2,(H2,21,22,23);1H2
InChIKeyDNFPQWGJXCJUSB-UHFFFAOYSA-N
MW341.80 g/mol
LogP2.70
Rot. Bonds1

About 6-chloro-4-cyclopropyl-4-(2-pyridin-2-ylethynyl)-1,3-dihydroquinazolin-2-one;hydrate

6-chloro-4-cyclopropyl-4-(2-pyridin-2-ylethynyl)-1,3-dihydroquinazolin-2-one;hydrate (PubChem CID 67808482) has the molecular formula C18H16ClN3O2 and a molecular weight of 341.80 g/mol. Its IUPAC name is 6-chloro-4-cyclopropyl-4-(2-pyridin-2-ylethynyl)-1,3-dihydroquinazolin-2-one;hydrate.

Molecular Properties

Compound Name6-chloro-4-cyclopropyl-4-(2-pyridin-2-ylethynyl)-1,3-dihydroquinazolin-2-one;hydrate
PubChem CID67808482
Molecular FormulaC18H16ClN3O2
Molecular Weight341.80 g/mol
Exact Mass341.09
IUPAC Name6-chloro-4-cyclopropyl-4-(2-pyridin-2-ylethynyl)-1,3-dihydroquinazolin-2-one;hydrate
SMILESO.O=C1Nc2ccc(Cl)cc2C(C#Cc2ccccn2)(C2CC2)N1
InChIInChI=1S/C18H14ClN3O.H2O/c19-13-6-7-16-15(11-13)18(12-4-5-12,22-17(23)21-16)9-8-14-3-1-2-10-20-14;/h1-3,6-7,10-12H,4-5H2,(H2,21,22,23);1H2
InChIKeyDNFPQWGJXCJUSB-UHFFFAOYSA-N
XLogP2.70
TPSA85.52 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.80
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4S)-6-chloro-4-cyclopropyl-1-[(2,6-dichlorophenyl)methyl]-4-(2-pyridin-2-ylethynyl)-3H-quinazolin-2-one
CID 10050954
6-chloro-4-cyclopropyl-1-[(4-methoxyphenyl)methyl]-4-(2-pyrazin-2-ylethynyl)-3H-quinazolin-2-one
CID 10343451
6-chloro-4-cyclopropyl-3-methyl-4-(2-pyrimidin-2-ylethynyl)-1,2-dihydroquinazoline-2-carbaldehyde
CID 174424448
2-[2-[1-(4-chlorophenyl)-3-fluoropyrrolidin-3-yl]ethynyl]pyridine
CID 86291172
(4S)-6-chloro-4-(3-methylbut-1-ynyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one
CID 15491067
(4S)-6-chloro-4-[(E)-2-(2,2,3,3-tetradeuteriocyclopropyl)ethenyl]-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one
CID 162641769
1-(2-pyridin-2-ylethynyl)cyclopentan-1-ol
CID 141392805
6-chloro-4-(dimethoxymethyl)-4-ethynyl-1,3-dihydroquinazolin-2-one
CID 54271245
4-[(5-chloro-2-oxospiro[1H-indole-3,4'-piperidine]-1'-yl)methyl]pyridine-2-carbonitrile
CID 169137895
(5S)-5-piperidin-4-yl-5-pyridin-2-ylimidazolidine-2,4-dione
CID 95201770
7-chloro-1,1-dioxo-N-(pyridin-2-ylmethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine
CID 135404744
4-(2-pyridin-2-ylethynyl)piperidin-4-ol;hydrochloride
CID 162372026

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-cyclopropyl-4-(2-pyridin-2-ylethynyl)-1,3-dihydroquinazolin-2-one;hydrate?
The IUPAC name of 6-chloro-4-cyclopropyl-4-(2-pyridin-2-ylethynyl)-1,3-dihydroquinazolin-2-one;hydrate (CID 67808482) is 6-chloro-4-cyclopropyl-4-(2-pyridin-2-ylethynyl)-1,3-dihydroquinazolin-2-one;hydrate.
What is the SMILES notation for 6-chloro-4-cyclopropyl-4-(2-pyridin-2-ylethynyl)-1,3-dihydroquinazolin-2-one;hydrate?
The canonical SMILES for 6-chloro-4-cyclopropyl-4-(2-pyridin-2-ylethynyl)-1,3-dihydroquinazolin-2-one;hydrate is O.O=C1Nc2ccc(Cl)cc2C(C#Cc2ccccn2)(C2CC2)N1.
What is the InChIKey of 6-chloro-4-cyclopropyl-4-(2-pyridin-2-ylethynyl)-1,3-dihydroquinazolin-2-one;hydrate?
The InChIKey is DNFPQWGJXCJUSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3O.H2O/c19-13-6-7-16-15(11-13)18(12-4-5-12,22-17(23)21-16)9-8-14-3-1-2-10-20-14;/h1-3,6-7,10-12H,4-5H2,(H2,21,22,23);1H2.
What are the key properties of 6-chloro-4-cyclopropyl-4-(2-pyridin-2-ylethynyl)-1,3-dihydroquinazolin-2-one;hydrate?
6-chloro-4-cyclopropyl-4-(2-pyridin-2-ylethynyl)-1,3-dihydroquinazolin-2-one;hydrate has a molecular weight of 341.80 g/mol, XLogP of 2.70, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-cyclopropyl-4-(2-pyridin-2-ylethynyl)-1,3-dihydroquinazolin-2-one;hydrate is sourced from PubChem (CID 67808482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).