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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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).