3-(1H-imidazol-5-ylmethyl)-1-methyl-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide

C17H19N5O4S — CID 121398752

IUPAC3-(1H-imidazol-5-ylmethyl)-1-methyl-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide
SMILESCn1c(=O)n(Cc2cnc[nH]2)c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc21
InChIInChI=1S/C17H19N5O4S/c1-17(5-6-17)20-27(25,26)12-3-4-14-13(7-12)15(23)22(16(24)21(14)2)9-11-8-18-10-19-11/h3-4,7-8,10,20H,5-6,9H2,1-2H3,(H,18,19)
InChIKeyYXPICKMFLQULDH-UHFFFAOYSA-N
MW389.44 g/mol
LogP0.30
Rot. Bonds5

About 3-(1H-imidazol-5-ylmethyl)-1-methyl-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide

3-(1H-imidazol-5-ylmethyl)-1-methyl-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide (PubChem CID 121398752) has the molecular formula C17H19N5O4S and a molecular weight of 389.44 g/mol. Its IUPAC name is 3-(1H-imidazol-5-ylmethyl)-1-methyl-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide.

Molecular Properties

Compound Name3-(1H-imidazol-5-ylmethyl)-1-methyl-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide
PubChem CID121398752
Molecular FormulaC17H19N5O4S
Molecular Weight389.44 g/mol
Exact Mass389.12
IUPAC Name3-(1H-imidazol-5-ylmethyl)-1-methyl-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide
SMILESCn1c(=O)n(Cc2cnc[nH]2)c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc21
InChIInChI=1S/C17H19N5O4S/c1-17(5-6-17)20-27(25,26)12-3-4-14-13(7-12)15(23)22(16(24)21(14)2)9-11-8-18-10-19-11/h3-4,7-8,10,20H,5-6,9H2,1-2H3,(H,18,19)
InChIKeyYXPICKMFLQULDH-UHFFFAOYSA-N
XLogP0.30
TPSA118.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.44
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-imidazol-5-ylmethyl)-1-methyl-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide?
The IUPAC name of 3-(1H-imidazol-5-ylmethyl)-1-methyl-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide (CID 121398752) is 3-(1H-imidazol-5-ylmethyl)-1-methyl-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide.
What is the SMILES notation for 3-(1H-imidazol-5-ylmethyl)-1-methyl-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide?
The canonical SMILES for 3-(1H-imidazol-5-ylmethyl)-1-methyl-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide is Cn1c(=O)n(Cc2cnc[nH]2)c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc21.
What is the InChIKey of 3-(1H-imidazol-5-ylmethyl)-1-methyl-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide?
The InChIKey is YXPICKMFLQULDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O4S/c1-17(5-6-17)20-27(25,26)12-3-4-14-13(7-12)15(23)22(16(24)21(14)2)9-11-8-18-10-19-11/h3-4,7-8,10,20H,5-6,9H2,1-2H3,(H,18,19).
What are the key properties of 3-(1H-imidazol-5-ylmethyl)-1-methyl-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide?
3-(1H-imidazol-5-ylmethyl)-1-methyl-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide has a molecular weight of 389.44 g/mol, XLogP of 0.30, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-imidazol-5-ylmethyl)-1-methyl-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide is sourced from PubChem (CID 121398752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).