methyl 5-[3-[(4,6-dimethylpyrimidin-2-yl)carbamoylamino]prop-2-enylsulfonyl]-1-pyridin-2-ylpyrazole-4-carboxylate

C20H21N7O5S — CID 174413463

IUPACmethyl 5-[3-[(4,6-dimethylpyrimidin-2-yl)carbamoylamino]prop-2-enylsulfonyl]-1-pyridin-2-ylpyrazole-4-carboxylate
SMILESCOC(=O)c1cnn(-c2ccccn2)c1S(=O)(=O)CC=CNC(=O)Nc1nc(C)cc(C)n1
InChIInChI=1S/C20H21N7O5S/c1-13-11-14(2)25-19(24-13)26-20(29)22-9-6-10-33(30,31)17-15(18(28)32-3)12-23-27(17)16-7-4-5-8-21-16/h4-9,11-12H,10H2,1-3H3,(H2,22,24,25,26,29)
InChIKeyWAJYQLLQYYOFDN-UHFFFAOYSA-N
MW471.50 g/mol
LogP1.57
Rot. Bonds7

About methyl 5-[3-[(4,6-dimethylpyrimidin-2-yl)carbamoylamino]prop-2-enylsulfonyl]-1-pyridin-2-ylpyrazole-4-carboxylate

methyl 5-[3-[(4,6-dimethylpyrimidin-2-yl)carbamoylamino]prop-2-enylsulfonyl]-1-pyridin-2-ylpyrazole-4-carboxylate (PubChem CID 174413463) has the molecular formula C20H21N7O5S and a molecular weight of 471.50 g/mol. Its IUPAC name is methyl 5-[3-[(4,6-dimethylpyrimidin-2-yl)carbamoylamino]prop-2-enylsulfonyl]-1-pyridin-2-ylpyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-[3-[(4,6-dimethylpyrimidin-2-yl)carbamoylamino]prop-2-enylsulfonyl]-1-pyridin-2-ylpyrazole-4-carboxylate
PubChem CID174413463
Molecular FormulaC20H21N7O5S
Molecular Weight471.50 g/mol
Exact Mass471.13
IUPAC Namemethyl 5-[3-[(4,6-dimethylpyrimidin-2-yl)carbamoylamino]prop-2-enylsulfonyl]-1-pyridin-2-ylpyrazole-4-carboxylate
SMILESCOC(=O)c1cnn(-c2ccccn2)c1S(=O)(=O)CC=CNC(=O)Nc1nc(C)cc(C)n1
InChIInChI=1S/C20H21N7O5S/c1-13-11-14(2)25-19(24-13)26-20(29)22-9-6-10-33(30,31)17-15(18(28)32-3)12-23-27(17)16-7-4-5-8-21-16/h4-9,11-12H,10H2,1-3H3,(H2,22,24,25,26,29)
InChIKeyWAJYQLLQYYOFDN-UHFFFAOYSA-N
XLogP1.57
TPSA158.06 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.50
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-[(4,6-dimethylpyrimidin-2-yl)carbamoylamino]prop-2-enylsulfonyl]-1-pyridin-2-ylpyrazole-4-carboxylate?
The IUPAC name of methyl 5-[3-[(4,6-dimethylpyrimidin-2-yl)carbamoylamino]prop-2-enylsulfonyl]-1-pyridin-2-ylpyrazole-4-carboxylate (CID 174413463) is methyl 5-[3-[(4,6-dimethylpyrimidin-2-yl)carbamoylamino]prop-2-enylsulfonyl]-1-pyridin-2-ylpyrazole-4-carboxylate.
What is the SMILES notation for methyl 5-[3-[(4,6-dimethylpyrimidin-2-yl)carbamoylamino]prop-2-enylsulfonyl]-1-pyridin-2-ylpyrazole-4-carboxylate?
The canonical SMILES for methyl 5-[3-[(4,6-dimethylpyrimidin-2-yl)carbamoylamino]prop-2-enylsulfonyl]-1-pyridin-2-ylpyrazole-4-carboxylate is COC(=O)c1cnn(-c2ccccn2)c1S(=O)(=O)CC=CNC(=O)Nc1nc(C)cc(C)n1.
What is the InChIKey of methyl 5-[3-[(4,6-dimethylpyrimidin-2-yl)carbamoylamino]prop-2-enylsulfonyl]-1-pyridin-2-ylpyrazole-4-carboxylate?
The InChIKey is WAJYQLLQYYOFDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O5S/c1-13-11-14(2)25-19(24-13)26-20(29)22-9-6-10-33(30,31)17-15(18(28)32-3)12-23-27(17)16-7-4-5-8-21-16/h4-9,11-12H,10H2,1-3H3,(H2,22,24,25,26,29).
What are the key properties of methyl 5-[3-[(4,6-dimethylpyrimidin-2-yl)carbamoylamino]prop-2-enylsulfonyl]-1-pyridin-2-ylpyrazole-4-carboxylate?
methyl 5-[3-[(4,6-dimethylpyrimidin-2-yl)carbamoylamino]prop-2-enylsulfonyl]-1-pyridin-2-ylpyrazole-4-carboxylate has a molecular weight of 471.50 g/mol, XLogP of 1.57, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-[(4,6-dimethylpyrimidin-2-yl)carbamoylamino]prop-2-enylsulfonyl]-1-pyridin-2-ylpyrazole-4-carboxylate is sourced from PubChem (CID 174413463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).