2,4-dioxo-3-phenyl-N-prop-2-ynyl-1H-quinazoline-7-carboxamide

C18H13N3O3 — CID 17434509

IUPAC2,4-dioxo-3-phenyl-N-prop-2-ynyl-1H-quinazoline-7-carboxamide
SMILESC#CCNC(=O)c1ccc2c(=O)n(-c3ccccc3)c(=O)[nH]c2c1
InChIInChI=1S/C18H13N3O3/c1-2-10-19-16(22)12-8-9-14-15(11-12)20-18(24)21(17(14)23)13-6-4-3-5-7-13/h1,3-9,11H,10H2,(H,19,22)(H,20,24)
InChIKeyIPLSPSCGOQQXJO-UHFFFAOYSA-N
MW319.32 g/mol
LogP1.04
Rot. Bonds3

About 2,4-dioxo-3-phenyl-N-prop-2-ynyl-1H-quinazoline-7-carboxamide

2,4-dioxo-3-phenyl-N-prop-2-ynyl-1H-quinazoline-7-carboxamide (PubChem CID 17434509) has the molecular formula C18H13N3O3 and a molecular weight of 319.32 g/mol. Its IUPAC name is 2,4-dioxo-3-phenyl-N-prop-2-ynyl-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound Name2,4-dioxo-3-phenyl-N-prop-2-ynyl-1H-quinazoline-7-carboxamide
PubChem CID17434509
Molecular FormulaC18H13N3O3
Molecular Weight319.32 g/mol
Exact Mass319.10
IUPAC Name2,4-dioxo-3-phenyl-N-prop-2-ynyl-1H-quinazoline-7-carboxamide
SMILESC#CCNC(=O)c1ccc2c(=O)n(-c3ccccc3)c(=O)[nH]c2c1
InChIInChI=1S/C18H13N3O3/c1-2-10-19-16(22)12-8-9-14-15(11-12)20-18(24)21(17(14)23)13-6-4-3-5-7-13/h1,3-9,11H,10H2,(H,19,22)(H,20,24)
InChIKeyIPLSPSCGOQQXJO-UHFFFAOYSA-N
XLogP1.04
TPSA83.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Quinazolinedione
CID 64048
Ketanserin
CID 3822
3-(2-chloroethyl)(1H,3H)quinazoline-2,4-dione
CID 78766
2-Mercapto-3-phenylquinazolin-4(3H)-one
CID 680914
3-Propyl-1,2,3,4-tetrahydroquinazoline-2,4-dione
CID 4344644
2-(4-(dimethylamino)phenyl)-2,3-dihydroquinazolin-4(1H)-one
CID 3157451
Glycosmicine
CID 11788
2,3-Dihydro-2-(4-methylphenyl)-4(1H)-quinazolinone
CID 2818760
2,3-Dihydro-2-methyl-4(1H)-quinazolinone
CID 14807234
2,3-Dihydro-2-(3-methylphenyl)-4(1H)-quinazolinone
CID 292559
3-Allyl-2-mercapto-3H-quinazolin-4-one
CID 657947
3-(2-Phenylethyl)-2-sulfanyl-3,4-dihydroquinazolin-4-one
CID 696887

Frequently Asked Questions

What is the IUPAC name of 2,4-dioxo-3-phenyl-N-prop-2-ynyl-1H-quinazoline-7-carboxamide?
The IUPAC name of 2,4-dioxo-3-phenyl-N-prop-2-ynyl-1H-quinazoline-7-carboxamide (CID 17434509) is 2,4-dioxo-3-phenyl-N-prop-2-ynyl-1H-quinazoline-7-carboxamide.
What is the SMILES notation for 2,4-dioxo-3-phenyl-N-prop-2-ynyl-1H-quinazoline-7-carboxamide?
The canonical SMILES for 2,4-dioxo-3-phenyl-N-prop-2-ynyl-1H-quinazoline-7-carboxamide is C#CCNC(=O)c1ccc2c(=O)n(-c3ccccc3)c(=O)[nH]c2c1.
What is the InChIKey of 2,4-dioxo-3-phenyl-N-prop-2-ynyl-1H-quinazoline-7-carboxamide?
The InChIKey is IPLSPSCGOQQXJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O3/c1-2-10-19-16(22)12-8-9-14-15(11-12)20-18(24)21(17(14)23)13-6-4-3-5-7-13/h1,3-9,11H,10H2,(H,19,22)(H,20,24).
What are the key properties of 2,4-dioxo-3-phenyl-N-prop-2-ynyl-1H-quinazoline-7-carboxamide?
2,4-dioxo-3-phenyl-N-prop-2-ynyl-1H-quinazoline-7-carboxamide has a molecular weight of 319.32 g/mol, XLogP of 1.04, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dioxo-3-phenyl-N-prop-2-ynyl-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 17434509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).