2-(2-chloroethyl)-6,7-diethoxy-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]quinazolin-4-amine

C24H25ClN4O2S — CID 10238698

IUPAC2-(2-chloroethyl)-6,7-diethoxy-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]quinazolin-4-amine
SMILESCCOc1cc2nc(CCCl)nc(Nc3cccc(-c4csc(C)n4)c3)c2cc1OCC
InChIInChI=1S/C24H25ClN4O2S/c1-4-30-21-12-18-19(13-22(21)31-5-2)28-23(9-10-25)29-24(18)27-17-8-6-7-16(11-17)20-14-32-15(3)26-20/h6-8,11-14H,4-5,9-10H2,1-3H3,(H,27,28,29)
InChIKeyNEBQNIGXWKTHNP-UHFFFAOYSA-N
MW469.01 g/mol
LogP6.38
Rot. Bonds9

About 2-(2-chloroethyl)-6,7-diethoxy-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]quinazolin-4-amine

2-(2-chloroethyl)-6,7-diethoxy-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]quinazolin-4-amine (PubChem CID 10238698) has the molecular formula C24H25ClN4O2S and a molecular weight of 469.01 g/mol. Its IUPAC name is 2-(2-chloroethyl)-6,7-diethoxy-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]quinazolin-4-amine.

Molecular Properties

Compound Name2-(2-chloroethyl)-6,7-diethoxy-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]quinazolin-4-amine
PubChem CID10238698
Molecular FormulaC24H25ClN4O2S
Molecular Weight469.01 g/mol
Exact Mass468.14
IUPAC Name2-(2-chloroethyl)-6,7-diethoxy-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]quinazolin-4-amine
SMILESCCOc1cc2nc(CCCl)nc(Nc3cccc(-c4csc(C)n4)c3)c2cc1OCC
InChIInChI=1S/C24H25ClN4O2S/c1-4-30-21-12-18-19(13-22(21)31-5-2)28-23(9-10-25)29-24(18)27-17-8-6-7-16(11-17)20-14-32-15(3)26-20/h6-8,11-14H,4-5,9-10H2,1-3H3,(H,27,28,29)
InChIKeyNEBQNIGXWKTHNP-UHFFFAOYSA-N
XLogP6.38
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.01
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-6,7-diethoxy-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]quinazolin-4-amine?
The IUPAC name of 2-(2-chloroethyl)-6,7-diethoxy-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]quinazolin-4-amine (CID 10238698) is 2-(2-chloroethyl)-6,7-diethoxy-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]quinazolin-4-amine.
What is the SMILES notation for 2-(2-chloroethyl)-6,7-diethoxy-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]quinazolin-4-amine?
The canonical SMILES for 2-(2-chloroethyl)-6,7-diethoxy-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]quinazolin-4-amine is CCOc1cc2nc(CCCl)nc(Nc3cccc(-c4csc(C)n4)c3)c2cc1OCC.
What is the InChIKey of 2-(2-chloroethyl)-6,7-diethoxy-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]quinazolin-4-amine?
The InChIKey is NEBQNIGXWKTHNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O2S/c1-4-30-21-12-18-19(13-22(21)31-5-2)28-23(9-10-25)29-24(18)27-17-8-6-7-16(11-17)20-14-32-15(3)26-20/h6-8,11-14H,4-5,9-10H2,1-3H3,(H,27,28,29).
What are the key properties of 2-(2-chloroethyl)-6,7-diethoxy-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]quinazolin-4-amine?
2-(2-chloroethyl)-6,7-diethoxy-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]quinazolin-4-amine has a molecular weight of 469.01 g/mol, XLogP of 6.38, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-6,7-diethoxy-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]quinazolin-4-amine is sourced from PubChem (CID 10238698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).