2-[2-[3-(ethylamino)anilino]quinazolin-6-yl]-3-methylcyclohexa-2,4-dien-1-one

C23H22N4O — CID 163516568

IUPAC2-[2-[3-(ethylamino)anilino]quinazolin-6-yl]-3-methylcyclohexa-2,4-dien-1-one
SMILESCCNc1cccc(Nc2ncc3cc(C4=C(C)C=CCC4=O)ccc3n2)c1
InChIInChI=1S/C23H22N4O/c1-3-24-18-7-5-8-19(13-18)26-23-25-14-17-12-16(10-11-20(17)27-23)22-15(2)6-4-9-21(22)28/h4-8,10-14,24H,3,9H2,1-2H3,(H,25,26,27)
InChIKeyXDTVVWLULURKEQ-UHFFFAOYSA-N
MW370.46 g/mol
LogP5.11
Rot. Bonds5

About 2-[2-[3-(ethylamino)anilino]quinazolin-6-yl]-3-methylcyclohexa-2,4-dien-1-one

2-[2-[3-(ethylamino)anilino]quinazolin-6-yl]-3-methylcyclohexa-2,4-dien-1-one (PubChem CID 163516568) has the molecular formula C23H22N4O and a molecular weight of 370.46 g/mol. Its IUPAC name is 2-[2-[3-(ethylamino)anilino]quinazolin-6-yl]-3-methylcyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name2-[2-[3-(ethylamino)anilino]quinazolin-6-yl]-3-methylcyclohexa-2,4-dien-1-one
PubChem CID163516568
Molecular FormulaC23H22N4O
Molecular Weight370.46 g/mol
Exact Mass370.18
IUPAC Name2-[2-[3-(ethylamino)anilino]quinazolin-6-yl]-3-methylcyclohexa-2,4-dien-1-one
SMILESCCNc1cccc(Nc2ncc3cc(C4=C(C)C=CCC4=O)ccc3n2)c1
InChIInChI=1S/C23H22N4O/c1-3-24-18-7-5-8-19(13-18)26-23-25-14-17-12-16(10-11-20(17)27-23)22-15(2)6-4-9-21(22)28/h4-8,10-14,24H,3,9H2,1-2H3,(H,25,26,27)
InChIKeyXDTVVWLULURKEQ-UHFFFAOYSA-N
XLogP5.11
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.46
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(ethylamino)anilino]quinazolin-6-yl]-3-methylcyclohexa-2,4-dien-1-one?
The IUPAC name of 2-[2-[3-(ethylamino)anilino]quinazolin-6-yl]-3-methylcyclohexa-2,4-dien-1-one (CID 163516568) is 2-[2-[3-(ethylamino)anilino]quinazolin-6-yl]-3-methylcyclohexa-2,4-dien-1-one.
What is the SMILES notation for 2-[2-[3-(ethylamino)anilino]quinazolin-6-yl]-3-methylcyclohexa-2,4-dien-1-one?
The canonical SMILES for 2-[2-[3-(ethylamino)anilino]quinazolin-6-yl]-3-methylcyclohexa-2,4-dien-1-one is CCNc1cccc(Nc2ncc3cc(C4=C(C)C=CCC4=O)ccc3n2)c1.
What is the InChIKey of 2-[2-[3-(ethylamino)anilino]quinazolin-6-yl]-3-methylcyclohexa-2,4-dien-1-one?
The InChIKey is XDTVVWLULURKEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O/c1-3-24-18-7-5-8-19(13-18)26-23-25-14-17-12-16(10-11-20(17)27-23)22-15(2)6-4-9-21(22)28/h4-8,10-14,24H,3,9H2,1-2H3,(H,25,26,27).
What are the key properties of 2-[2-[3-(ethylamino)anilino]quinazolin-6-yl]-3-methylcyclohexa-2,4-dien-1-one?
2-[2-[3-(ethylamino)anilino]quinazolin-6-yl]-3-methylcyclohexa-2,4-dien-1-one has a molecular weight of 370.46 g/mol, XLogP of 5.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(ethylamino)anilino]quinazolin-6-yl]-3-methylcyclohexa-2,4-dien-1-one is sourced from PubChem (CID 163516568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).