4-(2,4-dioxo-1H-quinazolin-3-yl)-N-(2-oxochromen-6-yl)butanamide

C21H17N3O5 — CID 42506632

IUPAC4-(2,4-dioxo-1H-quinazolin-3-yl)-N-(2-oxochromen-6-yl)butanamide
SMILESO=C(CCCn1c(=O)[nH]c2ccccc2c1=O)Nc1ccc2oc(=O)ccc2c1
InChIInChI=1S/C21H17N3O5/c25-18(22-14-8-9-17-13(12-14)7-10-19(26)29-17)6-3-11-24-20(27)15-4-1-2-5-16(15)23-21(24)28/h1-2,4-5,7-10,12H,3,6,11H2,(H,22,25)(H,23,28)
InChIKeyCSYLMPDXDQPREC-UHFFFAOYSA-N
MW391.38 g/mol
LogP2.22
Rot. Bonds5

About 4-(2,4-dioxo-1H-quinazolin-3-yl)-N-(2-oxochromen-6-yl)butanamide

4-(2,4-dioxo-1H-quinazolin-3-yl)-N-(2-oxochromen-6-yl)butanamide (PubChem CID 42506632) has the molecular formula C21H17N3O5 and a molecular weight of 391.38 g/mol. Its IUPAC name is 4-(2,4-dioxo-1H-quinazolin-3-yl)-N-(2-oxochromen-6-yl)butanamide.

Molecular Properties

Compound Name4-(2,4-dioxo-1H-quinazolin-3-yl)-N-(2-oxochromen-6-yl)butanamide
PubChem CID42506632
Molecular FormulaC21H17N3O5
Molecular Weight391.38 g/mol
Exact Mass391.12
IUPAC Name4-(2,4-dioxo-1H-quinazolin-3-yl)-N-(2-oxochromen-6-yl)butanamide
SMILESO=C(CCCn1c(=O)[nH]c2ccccc2c1=O)Nc1ccc2oc(=O)ccc2c1
InChIInChI=1S/C21H17N3O5/c25-18(22-14-8-9-17-13(12-14)7-10-19(26)29-17)6-3-11-24-20(27)15-4-1-2-5-16(15)23-21(24)28/h1-2,4-5,7-10,12H,3,6,11H2,(H,22,25)(H,23,28)
InChIKeyCSYLMPDXDQPREC-UHFFFAOYSA-N
XLogP2.22
TPSA114.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-Methoxyphenyl)methyl]-2-sulfanyl-3,4-dihydroquinazolin-4-one
CID 866360
2-(3-(Benzyloxy)phenyl)-2,3-dihydroquinazolin-4(1H)-one
CID 300572
2-(2-ethoxyphenyl)-2,3-dihydro-1H-quinazolin-4-one
CID 292560
2,2-diethyl-3-(4-methoxyphenyl)-2,3-dihydroquinazolin-4(1H)-one
CID 703596
3-(4-Ethoxyphenyl)-2-ethyl-2-methyl-1,2,3-trihydroquinazolin-4-one
CID 4423590
3-[(4-methoxyphenyl)methyl]-2,4-dioxo-N-(3-pyrrolidin-1-ylpropyl)-1H-quinazoline-7-carboxamide
CID 3238409
3-(4-methoxyphenyl)-2,2-dimethyl-1H-quinazolin-4-one
CID 919612
Methyl 3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,2,3,4-tetrahydroquinazoline-7-carboxylate
CID 3462293
3'-(4-methoxyphenyl)-1'H-spiro[cyclohexane-1,2'-quinazolin]-4'(3'H)-one
CID 1916592
3-Benzyl-2-(4-methoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 2887831
2-(2-hydroxyphenyl)-3-(4-methoxyphenyl)-2,3-dihydroquinazolin-4(1H)-one
CID 2888678
3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 3319293

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dioxo-1H-quinazolin-3-yl)-N-(2-oxochromen-6-yl)butanamide?
The IUPAC name of 4-(2,4-dioxo-1H-quinazolin-3-yl)-N-(2-oxochromen-6-yl)butanamide (CID 42506632) is 4-(2,4-dioxo-1H-quinazolin-3-yl)-N-(2-oxochromen-6-yl)butanamide.
What is the SMILES notation for 4-(2,4-dioxo-1H-quinazolin-3-yl)-N-(2-oxochromen-6-yl)butanamide?
The canonical SMILES for 4-(2,4-dioxo-1H-quinazolin-3-yl)-N-(2-oxochromen-6-yl)butanamide is O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)Nc1ccc2oc(=O)ccc2c1.
What is the InChIKey of 4-(2,4-dioxo-1H-quinazolin-3-yl)-N-(2-oxochromen-6-yl)butanamide?
The InChIKey is CSYLMPDXDQPREC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O5/c25-18(22-14-8-9-17-13(12-14)7-10-19(26)29-17)6-3-11-24-20(27)15-4-1-2-5-16(15)23-21(24)28/h1-2,4-5,7-10,12H,3,6,11H2,(H,22,25)(H,23,28).
What are the key properties of 4-(2,4-dioxo-1H-quinazolin-3-yl)-N-(2-oxochromen-6-yl)butanamide?
4-(2,4-dioxo-1H-quinazolin-3-yl)-N-(2-oxochromen-6-yl)butanamide has a molecular weight of 391.38 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dioxo-1H-quinazolin-3-yl)-N-(2-oxochromen-6-yl)butanamide is sourced from PubChem (CID 42506632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).