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

C23H23ClN4O2S — CID 10906552

IUPAC2-(chloromethyl)-6,7-diethoxy-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]quinazolin-4-amine
SMILESCCOc1cc2nc(CCl)nc(Nc3cccc(-c4csc(C)n4)c3)c2cc1OCC
InChIInChI=1S/C23H23ClN4O2S/c1-4-29-20-10-17-18(11-21(20)30-5-2)27-22(12-24)28-23(17)26-16-8-6-7-15(9-16)19-13-31-14(3)25-19/h6-11,13H,4-5,12H2,1-3H3,(H,26,27,28)
InChIKeyYRJQRWYFLBAOCI-UHFFFAOYSA-N
MW454.98 g/mol
LogP6.34
Rot. Bonds8

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

2-(chloromethyl)-6,7-diethoxy-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]quinazolin-4-amine (PubChem CID 10906552) has the molecular formula C23H23ClN4O2S and a molecular weight of 454.98 g/mol. Its IUPAC name is 2-(chloromethyl)-6,7-diethoxy-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]quinazolin-4-amine.

Molecular Properties

Compound Name2-(chloromethyl)-6,7-diethoxy-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]quinazolin-4-amine
PubChem CID10906552
Molecular FormulaC23H23ClN4O2S
Molecular Weight454.98 g/mol
Exact Mass454.12
IUPAC Name2-(chloromethyl)-6,7-diethoxy-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]quinazolin-4-amine
SMILESCCOc1cc2nc(CCl)nc(Nc3cccc(-c4csc(C)n4)c3)c2cc1OCC
InChIInChI=1S/C23H23ClN4O2S/c1-4-29-20-10-17-18(11-21(20)30-5-2)27-22(12-24)28-23(17)26-16-8-6-7-15(9-16)19-13-31-14(3)25-19/h6-11,13H,4-5,12H2,1-3H3,(H,26,27,28)
InChIKeyYRJQRWYFLBAOCI-UHFFFAOYSA-N
XLogP6.34
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.98
LogP ≤ 56.34
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-(chloromethyl)-6,7-diethoxy-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]quinazolin-4-amine?
The IUPAC name of 2-(chloromethyl)-6,7-diethoxy-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]quinazolin-4-amine (CID 10906552) is 2-(chloromethyl)-6,7-diethoxy-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]quinazolin-4-amine.
What is the SMILES notation for 2-(chloromethyl)-6,7-diethoxy-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]quinazolin-4-amine?
The canonical SMILES for 2-(chloromethyl)-6,7-diethoxy-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]quinazolin-4-amine is CCOc1cc2nc(CCl)nc(Nc3cccc(-c4csc(C)n4)c3)c2cc1OCC.
What is the InChIKey of 2-(chloromethyl)-6,7-diethoxy-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]quinazolin-4-amine?
The InChIKey is YRJQRWYFLBAOCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O2S/c1-4-29-20-10-17-18(11-21(20)30-5-2)27-22(12-24)28-23(17)26-16-8-6-7-15(9-16)19-13-31-14(3)25-19/h6-11,13H,4-5,12H2,1-3H3,(H,26,27,28).
What are the key properties of 2-(chloromethyl)-6,7-diethoxy-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]quinazolin-4-amine?
2-(chloromethyl)-6,7-diethoxy-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]quinazolin-4-amine has a molecular weight of 454.98 g/mol, XLogP of 6.34, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-6,7-diethoxy-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]quinazolin-4-amine is sourced from PubChem (CID 10906552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).