ethyl 6-chloro-4-[(3-chloro-4-methoxyphenyl)methylamino]quinazoline-2-carboxylate

C19H17Cl2N3O3 — CID 18796701

IUPACethyl 6-chloro-4-[(3-chloro-4-methoxyphenyl)methylamino]quinazoline-2-carboxylate
SMILESCCOC(=O)c1nc(NCc2ccc(OC)c(Cl)c2)c2cc(Cl)ccc2n1
InChIInChI=1S/C19H17Cl2N3O3/c1-3-27-19(25)18-23-15-6-5-12(20)9-13(15)17(24-18)22-10-11-4-7-16(26-2)14(21)8-11/h4-9H,3,10H2,1-2H3,(H,22,23,24)
InChIKeyPRDFDXWRSKYQBU-UHFFFAOYSA-N
MW406.27 g/mol
LogP4.73
Rot. Bonds6

About ethyl 6-chloro-4-[(3-chloro-4-methoxyphenyl)methylamino]quinazoline-2-carboxylate

ethyl 6-chloro-4-[(3-chloro-4-methoxyphenyl)methylamino]quinazoline-2-carboxylate (PubChem CID 18796701) has the molecular formula C19H17Cl2N3O3 and a molecular weight of 406.27 g/mol. Its IUPAC name is ethyl 6-chloro-4-[(3-chloro-4-methoxyphenyl)methylamino]quinazoline-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-4-[(3-chloro-4-methoxyphenyl)methylamino]quinazoline-2-carboxylate
PubChem CID18796701
Molecular FormulaC19H17Cl2N3O3
Molecular Weight406.27 g/mol
Exact Mass405.06
IUPAC Nameethyl 6-chloro-4-[(3-chloro-4-methoxyphenyl)methylamino]quinazoline-2-carboxylate
SMILESCCOC(=O)c1nc(NCc2ccc(OC)c(Cl)c2)c2cc(Cl)ccc2n1
InChIInChI=1S/C19H17Cl2N3O3/c1-3-27-19(25)18-23-15-6-5-12(20)9-13(15)17(24-18)22-10-11-4-7-16(26-2)14(21)8-11/h4-9H,3,10H2,1-2H3,(H,22,23,24)
InChIKeyPRDFDXWRSKYQBU-UHFFFAOYSA-N
XLogP4.73
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.27
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-[6-chloro-4-[(3-chloro-4-methoxyphenyl)methylamino]quinazolin-2-yl]piperidine-4-carboxylate;hydrochloride
CID 21184061
ethyl 6-chloro-2-[(3-chloro-4-methoxyphenyl)methylamino]pyridine-3-carboxylate
CID 22025937
6-bromo-2-chloro-4-[(3-chloro-4-methoxyphenyl)methylamino]quinoline-3-carboxylic acid
CID 18518416
ethyl 3-[(3-chloro-4-methoxyphenyl)methylamino]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-5-carboxylate
CID 15512592
7-chloro-N-[(3-chloro-4-methoxyphenyl)methyl]-4-ethoxyphthalazin-1-amine
CID 22004351
5-chloro-N-[(3-chloro-4-methoxyphenyl)methyl]-2-methoxyaniline
CID 65022123
6-chloro-2-[(3-chloro-4-methoxyphenyl)methylamino]pyridine-3-carboxylic acid
CID 22025904
2-O-ethyl 3-O,4-O-dimethyl 6-chloroquinoline-2,3,4-tricarboxylate
CID 175839790
ethyl 4-(4-chloro-2-methoxy-5-methylanilino)quinazoline-2-carboxylate
CID 20965956
ethyl 2-[(3-chloro-4-methoxyphenyl)methylamino]acetate
CID 65021849
ethyl 4-[(3-chlorophenyl)methylamino]-[1]benzofuro[3,2-d]pyrimidine-2-carboxylate
CID 20971674
ethyl 3-[(4-ethoxy-3-methoxyphenyl)methylamino]-6,7-dimethylquinoxaline-2-carboxylate
CID 39886332

Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-4-[(3-chloro-4-methoxyphenyl)methylamino]quinazoline-2-carboxylate?
The IUPAC name of ethyl 6-chloro-4-[(3-chloro-4-methoxyphenyl)methylamino]quinazoline-2-carboxylate (CID 18796701) is ethyl 6-chloro-4-[(3-chloro-4-methoxyphenyl)methylamino]quinazoline-2-carboxylate.
What is the SMILES notation for ethyl 6-chloro-4-[(3-chloro-4-methoxyphenyl)methylamino]quinazoline-2-carboxylate?
The canonical SMILES for ethyl 6-chloro-4-[(3-chloro-4-methoxyphenyl)methylamino]quinazoline-2-carboxylate is CCOC(=O)c1nc(NCc2ccc(OC)c(Cl)c2)c2cc(Cl)ccc2n1.
What is the InChIKey of ethyl 6-chloro-4-[(3-chloro-4-methoxyphenyl)methylamino]quinazoline-2-carboxylate?
The InChIKey is PRDFDXWRSKYQBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2N3O3/c1-3-27-19(25)18-23-15-6-5-12(20)9-13(15)17(24-18)22-10-11-4-7-16(26-2)14(21)8-11/h4-9H,3,10H2,1-2H3,(H,22,23,24).
What are the key properties of ethyl 6-chloro-4-[(3-chloro-4-methoxyphenyl)methylamino]quinazoline-2-carboxylate?
ethyl 6-chloro-4-[(3-chloro-4-methoxyphenyl)methylamino]quinazoline-2-carboxylate has a molecular weight of 406.27 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-4-[(3-chloro-4-methoxyphenyl)methylamino]quinazoline-2-carboxylate is sourced from PubChem (CID 18796701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).