6,7-dimethoxy-2-methyl-N-[1-[5-[(E)-2-phenylethenyl]thiophen-2-yl]ethyl]quinazolin-4-amine

C25H25N3O2S — CID 142433044

IUPAC6,7-dimethoxy-2-methyl-N-[1-[5-[(E)-2-phenylethenyl]thiophen-2-yl]ethyl]quinazolin-4-amine
SMILESCOc1cc2nc(C)nc(NC(C)c3ccc(/C=C/c4ccccc4)s3)c2cc1OC
InChIInChI=1S/C25H25N3O2S/c1-16(24-13-12-19(31-24)11-10-18-8-6-5-7-9-18)26-25-20-14-22(29-3)23(30-4)15-21(20)27-17(2)28-25/h5-16H,1-4H3,(H,26,27,28)/b11-10+
InChIKeyFPXJHYJIRLQPIM-ZHACJKMWSA-N
MW431.56 g/mol
LogP6.36
Rot. Bonds7

About 6,7-dimethoxy-2-methyl-N-[1-[5-[(E)-2-phenylethenyl]thiophen-2-yl]ethyl]quinazolin-4-amine

6,7-dimethoxy-2-methyl-N-[1-[5-[(E)-2-phenylethenyl]thiophen-2-yl]ethyl]quinazolin-4-amine (PubChem CID 142433044) has the molecular formula C25H25N3O2S and a molecular weight of 431.56 g/mol. Its IUPAC name is 6,7-dimethoxy-2-methyl-N-[1-[5-[(E)-2-phenylethenyl]thiophen-2-yl]ethyl]quinazolin-4-amine.

Molecular Properties

Compound Name6,7-dimethoxy-2-methyl-N-[1-[5-[(E)-2-phenylethenyl]thiophen-2-yl]ethyl]quinazolin-4-amine
PubChem CID142433044
Molecular FormulaC25H25N3O2S
Molecular Weight431.56 g/mol
Exact Mass431.17
IUPAC Name6,7-dimethoxy-2-methyl-N-[1-[5-[(E)-2-phenylethenyl]thiophen-2-yl]ethyl]quinazolin-4-amine
SMILESCOc1cc2nc(C)nc(NC(C)c3ccc(/C=C/c4ccccc4)s3)c2cc1OC
InChIInChI=1S/C25H25N3O2S/c1-16(24-13-12-19(31-24)11-10-18-8-6-5-7-9-18)26-25-20-14-22(29-3)23(30-4)15-21(20)27-17(2)28-25/h5-16H,1-4H3,(H,26,27,28)/b11-10+
InChIKeyFPXJHYJIRLQPIM-ZHACJKMWSA-N
XLogP6.36
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.56
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-2-methyl-N-[1-[5-[(E)-2-phenylethenyl]thiophen-2-yl]ethyl]quinazolin-4-amine?
The IUPAC name of 6,7-dimethoxy-2-methyl-N-[1-[5-[(E)-2-phenylethenyl]thiophen-2-yl]ethyl]quinazolin-4-amine (CID 142433044) is 6,7-dimethoxy-2-methyl-N-[1-[5-[(E)-2-phenylethenyl]thiophen-2-yl]ethyl]quinazolin-4-amine.
What is the SMILES notation for 6,7-dimethoxy-2-methyl-N-[1-[5-[(E)-2-phenylethenyl]thiophen-2-yl]ethyl]quinazolin-4-amine?
The canonical SMILES for 6,7-dimethoxy-2-methyl-N-[1-[5-[(E)-2-phenylethenyl]thiophen-2-yl]ethyl]quinazolin-4-amine is COc1cc2nc(C)nc(NC(C)c3ccc(/C=C/c4ccccc4)s3)c2cc1OC.
What is the InChIKey of 6,7-dimethoxy-2-methyl-N-[1-[5-[(E)-2-phenylethenyl]thiophen-2-yl]ethyl]quinazolin-4-amine?
The InChIKey is FPXJHYJIRLQPIM-ZHACJKMWSA-N. The full InChI is InChI=1S/C25H25N3O2S/c1-16(24-13-12-19(31-24)11-10-18-8-6-5-7-9-18)26-25-20-14-22(29-3)23(30-4)15-21(20)27-17(2)28-25/h5-16H,1-4H3,(H,26,27,28)/b11-10+.
What are the key properties of 6,7-dimethoxy-2-methyl-N-[1-[5-[(E)-2-phenylethenyl]thiophen-2-yl]ethyl]quinazolin-4-amine?
6,7-dimethoxy-2-methyl-N-[1-[5-[(E)-2-phenylethenyl]thiophen-2-yl]ethyl]quinazolin-4-amine has a molecular weight of 431.56 g/mol, XLogP of 6.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-2-methyl-N-[1-[5-[(E)-2-phenylethenyl]thiophen-2-yl]ethyl]quinazolin-4-amine is sourced from PubChem (CID 142433044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).