3-methyl-N-(1-methylcyclopropyl)-2,4-dioxo-1-prop-2-ynylquinazoline-6-sulfonamide

C16H17N3O4S — CID 121398470

IUPAC3-methyl-N-(1-methylcyclopropyl)-2,4-dioxo-1-prop-2-ynylquinazoline-6-sulfonamide
SMILESC#CCn1c(=O)n(C)c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc21
InChIInChI=1S/C16H17N3O4S/c1-4-9-19-13-6-5-11(24(22,23)17-16(2)7-8-16)10-12(13)14(20)18(3)15(19)21/h1,5-6,10,17H,7-9H2,2-3H3
InChIKeyONEBDZKVWMWYJY-UHFFFAOYSA-N
MW347.40 g/mol
LogP0.16
Rot. Bonds4

About 3-methyl-N-(1-methylcyclopropyl)-2,4-dioxo-1-prop-2-ynylquinazoline-6-sulfonamide

3-methyl-N-(1-methylcyclopropyl)-2,4-dioxo-1-prop-2-ynylquinazoline-6-sulfonamide (PubChem CID 121398470) has the molecular formula C16H17N3O4S and a molecular weight of 347.40 g/mol. Its IUPAC name is 3-methyl-N-(1-methylcyclopropyl)-2,4-dioxo-1-prop-2-ynylquinazoline-6-sulfonamide.

Molecular Properties

Compound Name3-methyl-N-(1-methylcyclopropyl)-2,4-dioxo-1-prop-2-ynylquinazoline-6-sulfonamide
PubChem CID121398470
Molecular FormulaC16H17N3O4S
Molecular Weight347.40 g/mol
Exact Mass347.09
IUPAC Name3-methyl-N-(1-methylcyclopropyl)-2,4-dioxo-1-prop-2-ynylquinazoline-6-sulfonamide
SMILESC#CCn1c(=O)n(C)c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc21
InChIInChI=1S/C16H17N3O4S/c1-4-9-19-13-6-5-11(24(22,23)17-16(2)7-8-16)10-12(13)14(20)18(3)15(19)21/h1,5-6,10,17H,7-9H2,2-3H3
InChIKeyONEBDZKVWMWYJY-UHFFFAOYSA-N
XLogP0.16
TPSA90.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 3-methyl-N-(1-methylcyclopropyl)-2,4-dioxo-1-prop-2-ynylquinazoline-6-sulfonamide?
The IUPAC name of 3-methyl-N-(1-methylcyclopropyl)-2,4-dioxo-1-prop-2-ynylquinazoline-6-sulfonamide (CID 121398470) is 3-methyl-N-(1-methylcyclopropyl)-2,4-dioxo-1-prop-2-ynylquinazoline-6-sulfonamide.
What is the SMILES notation for 3-methyl-N-(1-methylcyclopropyl)-2,4-dioxo-1-prop-2-ynylquinazoline-6-sulfonamide?
The canonical SMILES for 3-methyl-N-(1-methylcyclopropyl)-2,4-dioxo-1-prop-2-ynylquinazoline-6-sulfonamide is C#CCn1c(=O)n(C)c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc21.
What is the InChIKey of 3-methyl-N-(1-methylcyclopropyl)-2,4-dioxo-1-prop-2-ynylquinazoline-6-sulfonamide?
The InChIKey is ONEBDZKVWMWYJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4S/c1-4-9-19-13-6-5-11(24(22,23)17-16(2)7-8-16)10-12(13)14(20)18(3)15(19)21/h1,5-6,10,17H,7-9H2,2-3H3.
What are the key properties of 3-methyl-N-(1-methylcyclopropyl)-2,4-dioxo-1-prop-2-ynylquinazoline-6-sulfonamide?
3-methyl-N-(1-methylcyclopropyl)-2,4-dioxo-1-prop-2-ynylquinazoline-6-sulfonamide has a molecular weight of 347.40 g/mol, XLogP of 0.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(1-methylcyclopropyl)-2,4-dioxo-1-prop-2-ynylquinazoline-6-sulfonamide is sourced from PubChem (CID 121398470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).