methyl 2-chloro-4-(3-ethynylanilino)quinazoline-6-carboxylate;hydrate

C18H14ClN3O3 — CID 142773010

IUPACmethyl 2-chloro-4-(3-ethynylanilino)quinazoline-6-carboxylate;hydrate
SMILESC#Cc1cccc(Nc2nc(Cl)nc3ccc(C(=O)OC)cc23)c1.O
InChIInChI=1S/C18H12ClN3O2.H2O/c1-3-11-5-4-6-13(9-11)20-16-14-10-12(17(23)24-2)7-8-15(14)21-18(19)22-16;/h1,4-10H,2H3,(H,20,21,22);1H2
InChIKeyKGBCGBJYNXUWDZ-UHFFFAOYSA-N
MW355.78 g/mol
LogP2.97
Rot. Bonds3

About methyl 2-chloro-4-(3-ethynylanilino)quinazoline-6-carboxylate;hydrate

methyl 2-chloro-4-(3-ethynylanilino)quinazoline-6-carboxylate;hydrate (PubChem CID 142773010) has the molecular formula C18H14ClN3O3 and a molecular weight of 355.78 g/mol. Its IUPAC name is methyl 2-chloro-4-(3-ethynylanilino)quinazoline-6-carboxylate;hydrate.

Molecular Properties

Compound Namemethyl 2-chloro-4-(3-ethynylanilino)quinazoline-6-carboxylate;hydrate
PubChem CID142773010
Molecular FormulaC18H14ClN3O3
Molecular Weight355.78 g/mol
Exact Mass355.07
IUPAC Namemethyl 2-chloro-4-(3-ethynylanilino)quinazoline-6-carboxylate;hydrate
SMILESC#Cc1cccc(Nc2nc(Cl)nc3ccc(C(=O)OC)cc23)c1.O
InChIInChI=1S/C18H12ClN3O2.H2O/c1-3-11-5-4-6-13(9-11)20-16-14-10-12(17(23)24-2)7-8-15(14)21-18(19)22-16;/h1,4-10H,2H3,(H,20,21,22);1H2
InChIKeyKGBCGBJYNXUWDZ-UHFFFAOYSA-N
XLogP2.97
TPSA95.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.78
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(3-ethynylanilino)quinazoline-6-carboxylate;hydrochloride
CID 18925071
N-[2-chloro-4-(3-ethynylanilino)quinazolin-6-yl]prop-2-enamide
CID 141376723
methyl 4-(3-ethynylanilino)quinazoline-7-carboxylate;hydrochloride
CID 18925025
2,6-dichloro-N-(3-ethynylphenyl)-7-(2-methoxyethylsulfanyl)quinazolin-4-amine
CID 142773057
methyl 3-[(2-chlorothieno[2,3-d]pyrimidin-4-yl)amino]benzoate
CID 93214104
3-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]benzonitrile
CID 22693255
2-[7-(carboxymethyl)-4-(3-ethynylanilino)quinazolin-6-yl]acetic acid
CID 87085203
2-ethoxy-N-(3-ethynylphenyl)-6-nitroquinazolin-4-amine
CID 123995296
N-[4-(3-ethynylanilino)-2-fluoroquinazolin-6-yl]prop-2-enamide
CID 141376733
3-[(6-methoxycarbonyl-2-methylquinolin-4-yl)amino]benzoic acid
CID 730953
methyl 4-[[6-chloro-2-(4-methoxycarbonylanilino)quinazolin-4-yl]amino]benzoate
CID 91359688
methyl 3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]benzoate
CID 71689070

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-4-(3-ethynylanilino)quinazoline-6-carboxylate;hydrate?
The IUPAC name of methyl 2-chloro-4-(3-ethynylanilino)quinazoline-6-carboxylate;hydrate (CID 142773010) is methyl 2-chloro-4-(3-ethynylanilino)quinazoline-6-carboxylate;hydrate.
What is the SMILES notation for methyl 2-chloro-4-(3-ethynylanilino)quinazoline-6-carboxylate;hydrate?
The canonical SMILES for methyl 2-chloro-4-(3-ethynylanilino)quinazoline-6-carboxylate;hydrate is C#Cc1cccc(Nc2nc(Cl)nc3ccc(C(=O)OC)cc23)c1.O.
What is the InChIKey of methyl 2-chloro-4-(3-ethynylanilino)quinazoline-6-carboxylate;hydrate?
The InChIKey is KGBCGBJYNXUWDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClN3O2.H2O/c1-3-11-5-4-6-13(9-11)20-16-14-10-12(17(23)24-2)7-8-15(14)21-18(19)22-16;/h1,4-10H,2H3,(H,20,21,22);1H2.
What are the key properties of methyl 2-chloro-4-(3-ethynylanilino)quinazoline-6-carboxylate;hydrate?
methyl 2-chloro-4-(3-ethynylanilino)quinazoline-6-carboxylate;hydrate has a molecular weight of 355.78 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-4-(3-ethynylanilino)quinazoline-6-carboxylate;hydrate is sourced from PubChem (CID 142773010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).