N-(1,3-diethyl-2,4-dioxo-6-prop-2-enylpyrimidin-5-yl)-4-methyl-N-prop-2-ynylbenzenesulfonamide

C21H25N3O4S — CID 102169281

IUPACN-(1,3-diethyl-2,4-dioxo-6-prop-2-enylpyrimidin-5-yl)-4-methyl-N-prop-2-ynylbenzenesulfonamide
SMILESC#CCN(c1c(CC=C)n(CC)c(=O)n(CC)c1=O)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H25N3O4S/c1-6-10-18-19(20(25)23(9-4)21(26)22(18)8-3)24(15-7-2)29(27,28)17-13-11-16(5)12-14-17/h2,6,11-14H,1,8-10,15H2,3-5H3
InChIKeyVXEOGDMGMVQTAN-UHFFFAOYSA-N
MW415.52 g/mol
LogP1.92
Rot. Bonds8

About N-(1,3-diethyl-2,4-dioxo-6-prop-2-enylpyrimidin-5-yl)-4-methyl-N-prop-2-ynylbenzenesulfonamide

N-(1,3-diethyl-2,4-dioxo-6-prop-2-enylpyrimidin-5-yl)-4-methyl-N-prop-2-ynylbenzenesulfonamide (PubChem CID 102169281) has the molecular formula C21H25N3O4S and a molecular weight of 415.52 g/mol. Its IUPAC name is N-(1,3-diethyl-2,4-dioxo-6-prop-2-enylpyrimidin-5-yl)-4-methyl-N-prop-2-ynylbenzenesulfonamide.

Molecular Properties

Compound NameN-(1,3-diethyl-2,4-dioxo-6-prop-2-enylpyrimidin-5-yl)-4-methyl-N-prop-2-ynylbenzenesulfonamide
PubChem CID102169281
Molecular FormulaC21H25N3O4S
Molecular Weight415.52 g/mol
Exact Mass415.16
IUPAC NameN-(1,3-diethyl-2,4-dioxo-6-prop-2-enylpyrimidin-5-yl)-4-methyl-N-prop-2-ynylbenzenesulfonamide
SMILESC#CCN(c1c(CC=C)n(CC)c(=O)n(CC)c1=O)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H25N3O4S/c1-6-10-18-19(20(25)23(9-4)21(26)22(18)8-3)24(15-7-2)29(27,28)17-13-11-16(5)12-14-17/h2,6,11-14H,1,8-10,15H2,3-5H3
InChIKeyVXEOGDMGMVQTAN-UHFFFAOYSA-N
XLogP1.92
TPSA81.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-diethyl-2,4-dioxo-6-prop-2-enylpyrimidin-5-yl)-4-methyl-N-prop-2-ynylbenzenesulfonamide?
The IUPAC name of N-(1,3-diethyl-2,4-dioxo-6-prop-2-enylpyrimidin-5-yl)-4-methyl-N-prop-2-ynylbenzenesulfonamide (CID 102169281) is N-(1,3-diethyl-2,4-dioxo-6-prop-2-enylpyrimidin-5-yl)-4-methyl-N-prop-2-ynylbenzenesulfonamide.
What is the SMILES notation for N-(1,3-diethyl-2,4-dioxo-6-prop-2-enylpyrimidin-5-yl)-4-methyl-N-prop-2-ynylbenzenesulfonamide?
The canonical SMILES for N-(1,3-diethyl-2,4-dioxo-6-prop-2-enylpyrimidin-5-yl)-4-methyl-N-prop-2-ynylbenzenesulfonamide is C#CCN(c1c(CC=C)n(CC)c(=O)n(CC)c1=O)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-(1,3-diethyl-2,4-dioxo-6-prop-2-enylpyrimidin-5-yl)-4-methyl-N-prop-2-ynylbenzenesulfonamide?
The InChIKey is VXEOGDMGMVQTAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4S/c1-6-10-18-19(20(25)23(9-4)21(26)22(18)8-3)24(15-7-2)29(27,28)17-13-11-16(5)12-14-17/h2,6,11-14H,1,8-10,15H2,3-5H3.
What are the key properties of N-(1,3-diethyl-2,4-dioxo-6-prop-2-enylpyrimidin-5-yl)-4-methyl-N-prop-2-ynylbenzenesulfonamide?
N-(1,3-diethyl-2,4-dioxo-6-prop-2-enylpyrimidin-5-yl)-4-methyl-N-prop-2-ynylbenzenesulfonamide has a molecular weight of 415.52 g/mol, XLogP of 1.92, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-diethyl-2,4-dioxo-6-prop-2-enylpyrimidin-5-yl)-4-methyl-N-prop-2-ynylbenzenesulfonamide is sourced from PubChem (CID 102169281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).