N-ethyl-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzamide

C22H22N4O2 — CID 135531200

IUPACN-ethyl-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzamide
SMILESC#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)NCC)cc1
InChIInChI=1S/C22H22N4O2/c1-4-12-26(18-9-7-17(8-10-18)21(27)23-5-2)14-16-6-11-20-19(13-16)22(28)25-15(3)24-20/h1,6-11,13H,5,12,14H2,2-3H3,(H,23,27)(H,24,25,28)
InChIKeyKSWPEQCUIDFCRM-UHFFFAOYSA-N
MW374.44 g/mol
LogP2.62
Rot. Bonds6

About N-ethyl-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzamide

N-ethyl-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzamide (PubChem CID 135531200) has the molecular formula C22H22N4O2 and a molecular weight of 374.44 g/mol. Its IUPAC name is N-ethyl-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzamide.

Molecular Properties

Compound NameN-ethyl-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzamide
PubChem CID135531200
Molecular FormulaC22H22N4O2
Molecular Weight374.44 g/mol
Exact Mass374.17
IUPAC NameN-ethyl-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzamide
SMILESC#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)NCC)cc1
InChIInChI=1S/C22H22N4O2/c1-4-12-26(18-9-7-17(8-10-18)21(27)23-5-2)14-16-6-11-20-19(13-16)22(28)25-15(3)24-20/h1,6-11,13H,5,12,14H2,2-3H3,(H,23,27)(H,24,25,28)
InChIKeyKSWPEQCUIDFCRM-UHFFFAOYSA-N
XLogP2.62
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzamide?
The IUPAC name of N-ethyl-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzamide (CID 135531200) is N-ethyl-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzamide.
What is the SMILES notation for N-ethyl-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzamide?
The canonical SMILES for N-ethyl-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzamide is C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)NCC)cc1.
What is the InChIKey of N-ethyl-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzamide?
The InChIKey is KSWPEQCUIDFCRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2/c1-4-12-26(18-9-7-17(8-10-18)21(27)23-5-2)14-16-6-11-20-19(13-16)22(28)25-15(3)24-20/h1,6-11,13H,5,12,14H2,2-3H3,(H,23,27)(H,24,25,28).
What are the key properties of N-ethyl-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzamide?
N-ethyl-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzamide has a molecular weight of 374.44 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzamide is sourced from PubChem (CID 135531200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).