1-(4-chloro-6-methylpyrimidin-2-yl)-3-(2-nitrophenyl)sulfonylurea

C12H10ClN5O5S — CID 19864749

IUPAC1-(4-chloro-6-methylpyrimidin-2-yl)-3-(2-nitrophenyl)sulfonylurea
SMILESCc1cc(Cl)nc(NC(=O)NS(=O)(=O)c2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C12H10ClN5O5S/c1-7-6-10(13)15-11(14-7)16-12(19)17-24(22,23)9-5-3-2-4-8(9)18(20)21/h2-6H,1H3,(H2,14,15,16,17,19)
InChIKeyNEGGKZMVUHIVGO-UHFFFAOYSA-N
MW371.76 g/mol
LogP1.86
Rot. Bonds4

About 1-(4-chloro-6-methylpyrimidin-2-yl)-3-(2-nitrophenyl)sulfonylurea

1-(4-chloro-6-methylpyrimidin-2-yl)-3-(2-nitrophenyl)sulfonylurea (PubChem CID 19864749) has the molecular formula C12H10ClN5O5S and a molecular weight of 371.76 g/mol. Its IUPAC name is 1-(4-chloro-6-methylpyrimidin-2-yl)-3-(2-nitrophenyl)sulfonylurea.

Molecular Properties

Compound Name1-(4-chloro-6-methylpyrimidin-2-yl)-3-(2-nitrophenyl)sulfonylurea
PubChem CID19864749
Molecular FormulaC12H10ClN5O5S
Molecular Weight371.76 g/mol
Exact Mass371.01
IUPAC Name1-(4-chloro-6-methylpyrimidin-2-yl)-3-(2-nitrophenyl)sulfonylurea
SMILESCc1cc(Cl)nc(NC(=O)NS(=O)(=O)c2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C12H10ClN5O5S/c1-7-6-10(13)15-11(14-7)16-12(19)17-24(22,23)9-5-3-2-4-8(9)18(20)21/h2-6H,1H3,(H2,14,15,16,17,19)
InChIKeyNEGGKZMVUHIVGO-UHFFFAOYSA-N
XLogP1.86
TPSA144.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.76
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4,6-dimethyl-1,3,5-triazin-2-yl)-3-(8-nitronaphthalen-1-yl)sulfonylurea
CID 13103094
1-[5-bromo-4-(tribromomethyl)pyrimidin-2-yl]-3-(2-nitrophenyl)sulfonylurea
CID 141066529
1-(4,6-dimethylpyrimidin-2-yl)-3-[2-(trifluoromethyl)phenyl]sulfonylurea
CID 1278810
2-[(4-chloro-6-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate
CID 19418320
1-(2-hydroxyphenyl)sulfonyl-3-(4-methoxy-6-methylpyrimidin-2-yl)urea
CID 14774716
1-(1-hydroxy-4,6-dimethylpyrimidin-2-ylidene)-3-(2-nitrophenyl)sulfonylurea
CID 70556011
1-(4,6-dimethylpyrimidin-2-yl)-3-[(2-methylsulfonyl-3-pyridinyl)sulfonyl]urea
CID 15589809
1-[4-chloro-6-(2,4-dichlorophenoxy)pyrimidin-2-yl]-3-(2-chlorophenyl)sulfonylurea
CID 14724296
1-[2-(dichloromethyl)phenyl]sulfonyl-3-(4-methoxy-6-methylpyrimidin-2-yl)urea
CID 13364616
N-[(4,6-dimethylpyrimidin-2-yl)carbamoyl]-2-fluoro-6-nitrobenzamide
CID 134099946
1-(4-chloro-6-methylpyrimidin-2-yl)-3-(4-methylphenyl)urea
CID 122507242
1-(4-tert-butylphenyl)-3-(4-chloro-6-methylpyrimidin-2-yl)urea
CID 122507249

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-6-methylpyrimidin-2-yl)-3-(2-nitrophenyl)sulfonylurea?
The IUPAC name of 1-(4-chloro-6-methylpyrimidin-2-yl)-3-(2-nitrophenyl)sulfonylurea (CID 19864749) is 1-(4-chloro-6-methylpyrimidin-2-yl)-3-(2-nitrophenyl)sulfonylurea.
What is the SMILES notation for 1-(4-chloro-6-methylpyrimidin-2-yl)-3-(2-nitrophenyl)sulfonylurea?
The canonical SMILES for 1-(4-chloro-6-methylpyrimidin-2-yl)-3-(2-nitrophenyl)sulfonylurea is Cc1cc(Cl)nc(NC(=O)NS(=O)(=O)c2ccccc2[N+](=O)[O-])n1.
What is the InChIKey of 1-(4-chloro-6-methylpyrimidin-2-yl)-3-(2-nitrophenyl)sulfonylurea?
The InChIKey is NEGGKZMVUHIVGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN5O5S/c1-7-6-10(13)15-11(14-7)16-12(19)17-24(22,23)9-5-3-2-4-8(9)18(20)21/h2-6H,1H3,(H2,14,15,16,17,19).
What are the key properties of 1-(4-chloro-6-methylpyrimidin-2-yl)-3-(2-nitrophenyl)sulfonylurea?
1-(4-chloro-6-methylpyrimidin-2-yl)-3-(2-nitrophenyl)sulfonylurea has a molecular weight of 371.76 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-6-methylpyrimidin-2-yl)-3-(2-nitrophenyl)sulfonylurea is sourced from PubChem (CID 19864749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).