2-[2-(4-methoxyphenyl)ethylamino]-3-methyl-4-oxoquinazoline-7-carbonitrile

C19H18N4O2 — CID 134132877

IUPAC2-[2-(4-methoxyphenyl)ethylamino]-3-methyl-4-oxoquinazoline-7-carbonitrile
SMILESCOc1ccc(CCNc2nc3cc(C#N)ccc3c(=O)n2C)cc1
InChIInChI=1S/C19H18N4O2/c1-23-18(24)16-8-5-14(12-20)11-17(16)22-19(23)21-10-9-13-3-6-15(25-2)7-4-13/h3-8,11H,9-10H2,1-2H3,(H,21,22)
InChIKeyNTKWKTAJWSZFIS-UHFFFAOYSA-N
MW334.38 g/mol
LogP2.47
Rot. Bonds5

About 2-[2-(4-methoxyphenyl)ethylamino]-3-methyl-4-oxoquinazoline-7-carbonitrile

2-[2-(4-methoxyphenyl)ethylamino]-3-methyl-4-oxoquinazoline-7-carbonitrile (PubChem CID 134132877) has the molecular formula C19H18N4O2 and a molecular weight of 334.38 g/mol. Its IUPAC name is 2-[2-(4-methoxyphenyl)ethylamino]-3-methyl-4-oxoquinazoline-7-carbonitrile.

Molecular Properties

Compound Name2-[2-(4-methoxyphenyl)ethylamino]-3-methyl-4-oxoquinazoline-7-carbonitrile
PubChem CID134132877
Molecular FormulaC19H18N4O2
Molecular Weight334.38 g/mol
Exact Mass334.14
IUPAC Name2-[2-(4-methoxyphenyl)ethylamino]-3-methyl-4-oxoquinazoline-7-carbonitrile
SMILESCOc1ccc(CCNc2nc3cc(C#N)ccc3c(=O)n2C)cc1
InChIInChI=1S/C19H18N4O2/c1-23-18(24)16-8-5-14(12-20)11-17(16)22-19(23)21-10-9-13-3-6-15(25-2)7-4-13/h3-8,11H,9-10H2,1-2H3,(H,21,22)
InChIKeyNTKWKTAJWSZFIS-UHFFFAOYSA-N
XLogP2.47
TPSA79.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methoxyphenyl)ethylamino]-3-methyl-4-oxoquinazoline-7-carbonitrile?
The IUPAC name of 2-[2-(4-methoxyphenyl)ethylamino]-3-methyl-4-oxoquinazoline-7-carbonitrile (CID 134132877) is 2-[2-(4-methoxyphenyl)ethylamino]-3-methyl-4-oxoquinazoline-7-carbonitrile.
What is the SMILES notation for 2-[2-(4-methoxyphenyl)ethylamino]-3-methyl-4-oxoquinazoline-7-carbonitrile?
The canonical SMILES for 2-[2-(4-methoxyphenyl)ethylamino]-3-methyl-4-oxoquinazoline-7-carbonitrile is COc1ccc(CCNc2nc3cc(C#N)ccc3c(=O)n2C)cc1.
What is the InChIKey of 2-[2-(4-methoxyphenyl)ethylamino]-3-methyl-4-oxoquinazoline-7-carbonitrile?
The InChIKey is NTKWKTAJWSZFIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2/c1-23-18(24)16-8-5-14(12-20)11-17(16)22-19(23)21-10-9-13-3-6-15(25-2)7-4-13/h3-8,11H,9-10H2,1-2H3,(H,21,22).
What are the key properties of 2-[2-(4-methoxyphenyl)ethylamino]-3-methyl-4-oxoquinazoline-7-carbonitrile?
2-[2-(4-methoxyphenyl)ethylamino]-3-methyl-4-oxoquinazoline-7-carbonitrile has a molecular weight of 334.38 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methoxyphenyl)ethylamino]-3-methyl-4-oxoquinazoline-7-carbonitrile is sourced from PubChem (CID 134132877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).