2-[(4-chloro-6-methoxypyrimidin-2-yl)carbamoylsulfamoyl]-N,N-dimethyl-2H-pyrimidine-1-carboxamide

C13H16ClN7O5S — CID 139665570

IUPAC2-[(4-chloro-6-methoxypyrimidin-2-yl)carbamoylsulfamoyl]-N,N-dimethyl-2H-pyrimidine-1-carboxamide
SMILESCOc1cc(Cl)nc(NC(=O)NS(=O)(=O)C2N=CC=CN2C(=O)N(C)C)n1
InChIInChI=1S/C13H16ClN7O5S/c1-20(2)13(23)21-6-4-5-15-12(21)27(24,25)19-11(22)18-10-16-8(14)7-9(17-10)26-3/h4-7,12H,1-3H3,(H2,16,17,18,19,22)
InChIKeyFAIAVYCZRCKHRW-UHFFFAOYSA-N
MW417.84 g/mol
LogP0.46
Rot. Bonds4

About 2-[(4-chloro-6-methoxypyrimidin-2-yl)carbamoylsulfamoyl]-N,N-dimethyl-2H-pyrimidine-1-carboxamide

2-[(4-chloro-6-methoxypyrimidin-2-yl)carbamoylsulfamoyl]-N,N-dimethyl-2H-pyrimidine-1-carboxamide (PubChem CID 139665570) has the molecular formula C13H16ClN7O5S and a molecular weight of 417.84 g/mol. Its IUPAC name is 2-[(4-chloro-6-methoxypyrimidin-2-yl)carbamoylsulfamoyl]-N,N-dimethyl-2H-pyrimidine-1-carboxamide.

Molecular Properties

Compound Name2-[(4-chloro-6-methoxypyrimidin-2-yl)carbamoylsulfamoyl]-N,N-dimethyl-2H-pyrimidine-1-carboxamide
PubChem CID139665570
Molecular FormulaC13H16ClN7O5S
Molecular Weight417.84 g/mol
Exact Mass417.06
IUPAC Name2-[(4-chloro-6-methoxypyrimidin-2-yl)carbamoylsulfamoyl]-N,N-dimethyl-2H-pyrimidine-1-carboxamide
SMILESCOc1cc(Cl)nc(NC(=O)NS(=O)(=O)C2N=CC=CN2C(=O)N(C)C)n1
InChIInChI=1S/C13H16ClN7O5S/c1-20(2)13(23)21-6-4-5-15-12(21)27(24,25)19-11(22)18-10-16-8(14)7-9(17-10)26-3/h4-7,12H,1-3H3,(H2,16,17,18,19,22)
InChIKeyFAIAVYCZRCKHRW-UHFFFAOYSA-N
XLogP0.46
TPSA146.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.84
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-6-methoxypyrimidin-2-yl)carbamoylsulfamoyl]-N,N-dimethyl-2H-pyrimidine-1-carboxamide?
The IUPAC name of 2-[(4-chloro-6-methoxypyrimidin-2-yl)carbamoylsulfamoyl]-N,N-dimethyl-2H-pyrimidine-1-carboxamide (CID 139665570) is 2-[(4-chloro-6-methoxypyrimidin-2-yl)carbamoylsulfamoyl]-N,N-dimethyl-2H-pyrimidine-1-carboxamide.
What is the SMILES notation for 2-[(4-chloro-6-methoxypyrimidin-2-yl)carbamoylsulfamoyl]-N,N-dimethyl-2H-pyrimidine-1-carboxamide?
The canonical SMILES for 2-[(4-chloro-6-methoxypyrimidin-2-yl)carbamoylsulfamoyl]-N,N-dimethyl-2H-pyrimidine-1-carboxamide is COc1cc(Cl)nc(NC(=O)NS(=O)(=O)C2N=CC=CN2C(=O)N(C)C)n1.
What is the InChIKey of 2-[(4-chloro-6-methoxypyrimidin-2-yl)carbamoylsulfamoyl]-N,N-dimethyl-2H-pyrimidine-1-carboxamide?
The InChIKey is FAIAVYCZRCKHRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN7O5S/c1-20(2)13(23)21-6-4-5-15-12(21)27(24,25)19-11(22)18-10-16-8(14)7-9(17-10)26-3/h4-7,12H,1-3H3,(H2,16,17,18,19,22).
What are the key properties of 2-[(4-chloro-6-methoxypyrimidin-2-yl)carbamoylsulfamoyl]-N,N-dimethyl-2H-pyrimidine-1-carboxamide?
2-[(4-chloro-6-methoxypyrimidin-2-yl)carbamoylsulfamoyl]-N,N-dimethyl-2H-pyrimidine-1-carboxamide has a molecular weight of 417.84 g/mol, XLogP of 0.46, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-6-methoxypyrimidin-2-yl)carbamoylsulfamoyl]-N,N-dimethyl-2H-pyrimidine-1-carboxamide is sourced from PubChem (CID 139665570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).