methyl 4-chloroquinazoline-7-carboxylate;methyl 4-(3-ethynylanilino)quinazoline-7-carboxylate;hydrochloride

C28H21Cl2N5O4 — CID 159437449

IUPACmethyl 4-chloroquinazoline-7-carboxylate;methyl 4-(3-ethynylanilino)quinazoline-7-carboxylate;hydrochloride
SMILESC#Cc1cccc(Nc2ncnc3cc(C(=O)OC)ccc23)c1.COC(=O)c1ccc2c(Cl)ncnc2c1.Cl
InChIInChI=1S/C18H13N3O2.C10H7ClN2O2.ClH/c1-3-12-5-4-6-14(9-12)21-17-15-8-7-13(18(22)23-2)10-16(15)19-11-20-17;1-15-10(14)6-2-3-7-8(4-6)12-5-13-9(7)11;/h1,4-11H,2H3,(H,19,20,21);2-5H,1H3;1H
InChIKeyLRTGVVNDTUXDJY-UHFFFAOYSA-N
MW562.41 g/mol
LogP5.63
Rot. Bonds4

About methyl 4-chloroquinazoline-7-carboxylate;methyl 4-(3-ethynylanilino)quinazoline-7-carboxylate;hydrochloride

methyl 4-chloroquinazoline-7-carboxylate;methyl 4-(3-ethynylanilino)quinazoline-7-carboxylate;hydrochloride (PubChem CID 159437449) has the molecular formula C28H21Cl2N5O4 and a molecular weight of 562.41 g/mol. Its IUPAC name is methyl 4-chloroquinazoline-7-carboxylate;methyl 4-(3-ethynylanilino)quinazoline-7-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-chloroquinazoline-7-carboxylate;methyl 4-(3-ethynylanilino)quinazoline-7-carboxylate;hydrochloride
PubChem CID159437449
Molecular FormulaC28H21Cl2N5O4
Molecular Weight562.41 g/mol
Exact Mass561.10
IUPAC Namemethyl 4-chloroquinazoline-7-carboxylate;methyl 4-(3-ethynylanilino)quinazoline-7-carboxylate;hydrochloride
SMILESC#Cc1cccc(Nc2ncnc3cc(C(=O)OC)ccc23)c1.COC(=O)c1ccc2c(Cl)ncnc2c1.Cl
InChIInChI=1S/C18H13N3O2.C10H7ClN2O2.ClH/c1-3-12-5-4-6-14(9-12)21-17-15-8-7-13(18(22)23-2)10-16(15)19-11-20-17;1-15-10(14)6-2-3-7-8(4-6)12-5-13-9(7)11;/h1,4-11H,2H3,(H,19,20,21);2-5H,1H3;1H
InChIKeyLRTGVVNDTUXDJY-UHFFFAOYSA-N
XLogP5.63
TPSA116.19 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.41
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloroquinazoline-7-carboxylate;methyl 4-(3-ethynylanilino)quinazoline-7-carboxylate;hydrochloride?
The IUPAC name of methyl 4-chloroquinazoline-7-carboxylate;methyl 4-(3-ethynylanilino)quinazoline-7-carboxylate;hydrochloride (CID 159437449) is methyl 4-chloroquinazoline-7-carboxylate;methyl 4-(3-ethynylanilino)quinazoline-7-carboxylate;hydrochloride.
What is the SMILES notation for methyl 4-chloroquinazoline-7-carboxylate;methyl 4-(3-ethynylanilino)quinazoline-7-carboxylate;hydrochloride?
The canonical SMILES for methyl 4-chloroquinazoline-7-carboxylate;methyl 4-(3-ethynylanilino)quinazoline-7-carboxylate;hydrochloride is C#Cc1cccc(Nc2ncnc3cc(C(=O)OC)ccc23)c1.COC(=O)c1ccc2c(Cl)ncnc2c1.Cl.
What is the InChIKey of methyl 4-chloroquinazoline-7-carboxylate;methyl 4-(3-ethynylanilino)quinazoline-7-carboxylate;hydrochloride?
The InChIKey is LRTGVVNDTUXDJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O2.C10H7ClN2O2.ClH/c1-3-12-5-4-6-14(9-12)21-17-15-8-7-13(18(22)23-2)10-16(15)19-11-20-17;1-15-10(14)6-2-3-7-8(4-6)12-5-13-9(7)11;/h1,4-11H,2H3,(H,19,20,21);2-5H,1H3;1H.
What are the key properties of methyl 4-chloroquinazoline-7-carboxylate;methyl 4-(3-ethynylanilino)quinazoline-7-carboxylate;hydrochloride?
methyl 4-chloroquinazoline-7-carboxylate;methyl 4-(3-ethynylanilino)quinazoline-7-carboxylate;hydrochloride has a molecular weight of 562.41 g/mol, XLogP of 5.63, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloroquinazoline-7-carboxylate;methyl 4-(3-ethynylanilino)quinazoline-7-carboxylate;hydrochloride is sourced from PubChem (CID 159437449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).