1-(4,6-dimethoxypyrimidin-2-yl)-3-[[4-ethoxy-2-methyl-5-(oxomethylidene)-1H-pyrazol-3-yl]sulfonyl]urea

C14H18N6O7S — CID 87974212

IUPAC1-(4,6-dimethoxypyrimidin-2-yl)-3-[[4-ethoxy-2-methyl-5-(oxomethylidene)-1H-pyrazol-3-yl]sulfonyl]urea
SMILESCCOC1=C(S(=O)(=O)NC(=O)Nc2nc(OC)cc(OC)n2)N(C)NC1=C=O
InChIInChI=1S/C14H18N6O7S/c1-5-27-11-8(7-21)18-20(2)12(11)28(23,24)19-14(22)17-13-15-9(25-3)6-10(16-13)26-4/h6,18H,5H2,1-4H3,(H2,15,16,17,19,22)
InChIKeyOLAQQHSBLCVOGM-UHFFFAOYSA-N
MW414.40 g/mol
LogP-0.68
Rot. Bonds7

About 1-(4,6-dimethoxypyrimidin-2-yl)-3-[[4-ethoxy-2-methyl-5-(oxomethylidene)-1H-pyrazol-3-yl]sulfonyl]urea

1-(4,6-dimethoxypyrimidin-2-yl)-3-[[4-ethoxy-2-methyl-5-(oxomethylidene)-1H-pyrazol-3-yl]sulfonyl]urea (PubChem CID 87974212) has the molecular formula C14H18N6O7S and a molecular weight of 414.40 g/mol. Its IUPAC name is 1-(4,6-dimethoxypyrimidin-2-yl)-3-[[4-ethoxy-2-methyl-5-(oxomethylidene)-1H-pyrazol-3-yl]sulfonyl]urea.

Molecular Properties

Compound Name1-(4,6-dimethoxypyrimidin-2-yl)-3-[[4-ethoxy-2-methyl-5-(oxomethylidene)-1H-pyrazol-3-yl]sulfonyl]urea
PubChem CID87974212
Molecular FormulaC14H18N6O7S
Molecular Weight414.40 g/mol
Exact Mass414.10
IUPAC Name1-(4,6-dimethoxypyrimidin-2-yl)-3-[[4-ethoxy-2-methyl-5-(oxomethylidene)-1H-pyrazol-3-yl]sulfonyl]urea
SMILESCCOC1=C(S(=O)(=O)NC(=O)Nc2nc(OC)cc(OC)n2)N(C)NC1=C=O
InChIInChI=1S/C14H18N6O7S/c1-5-27-11-8(7-21)18-20(2)12(11)28(23,24)19-14(22)17-13-15-9(25-3)6-10(16-13)26-4/h6,18H,5H2,1-4H3,(H2,15,16,17,19,22)
InChIKeyOLAQQHSBLCVOGM-UHFFFAOYSA-N
XLogP-0.68
TPSA161.08 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.40
LogP ≤ 5-0.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4,6-dimethoxypyrimidin-2-yl)-3-[[4-ethoxy-2-methyl-5-(oxomethylidene)-1H-pyrazol-3-yl]sulfonyl]urea?
The IUPAC name of 1-(4,6-dimethoxypyrimidin-2-yl)-3-[[4-ethoxy-2-methyl-5-(oxomethylidene)-1H-pyrazol-3-yl]sulfonyl]urea (CID 87974212) is 1-(4,6-dimethoxypyrimidin-2-yl)-3-[[4-ethoxy-2-methyl-5-(oxomethylidene)-1H-pyrazol-3-yl]sulfonyl]urea.
What is the SMILES notation for 1-(4,6-dimethoxypyrimidin-2-yl)-3-[[4-ethoxy-2-methyl-5-(oxomethylidene)-1H-pyrazol-3-yl]sulfonyl]urea?
The canonical SMILES for 1-(4,6-dimethoxypyrimidin-2-yl)-3-[[4-ethoxy-2-methyl-5-(oxomethylidene)-1H-pyrazol-3-yl]sulfonyl]urea is CCOC1=C(S(=O)(=O)NC(=O)Nc2nc(OC)cc(OC)n2)N(C)NC1=C=O.
What is the InChIKey of 1-(4,6-dimethoxypyrimidin-2-yl)-3-[[4-ethoxy-2-methyl-5-(oxomethylidene)-1H-pyrazol-3-yl]sulfonyl]urea?
The InChIKey is OLAQQHSBLCVOGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6O7S/c1-5-27-11-8(7-21)18-20(2)12(11)28(23,24)19-14(22)17-13-15-9(25-3)6-10(16-13)26-4/h6,18H,5H2,1-4H3,(H2,15,16,17,19,22).
What are the key properties of 1-(4,6-dimethoxypyrimidin-2-yl)-3-[[4-ethoxy-2-methyl-5-(oxomethylidene)-1H-pyrazol-3-yl]sulfonyl]urea?
1-(4,6-dimethoxypyrimidin-2-yl)-3-[[4-ethoxy-2-methyl-5-(oxomethylidene)-1H-pyrazol-3-yl]sulfonyl]urea has a molecular weight of 414.40 g/mol, XLogP of -0.68, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,6-dimethoxypyrimidin-2-yl)-3-[[4-ethoxy-2-methyl-5-(oxomethylidene)-1H-pyrazol-3-yl]sulfonyl]urea is sourced from PubChem (CID 87974212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).