N-butyl-5-chloro-2-methylsulfonylpyrimidine-4-carboxamide

C10H14ClN3O3S — CID 19155007

IUPACN-butyl-5-chloro-2-methylsulfonylpyrimidine-4-carboxamide
SMILESCCCCNC(=O)c1nc(S(C)(=O)=O)ncc1Cl
InChIInChI=1S/C10H14ClN3O3S/c1-3-4-5-12-9(15)8-7(11)6-13-10(14-8)18(2,16)17/h6H,3-5H2,1-2H3,(H,12,15)
InChIKeySVUPAFDVUVHIAA-UHFFFAOYSA-N
MW291.76 g/mol
LogP1.06
Rot. Bonds5

About N-butyl-5-chloro-2-methylsulfonylpyrimidine-4-carboxamide

N-butyl-5-chloro-2-methylsulfonylpyrimidine-4-carboxamide (PubChem CID 19155007) has the molecular formula C10H14ClN3O3S and a molecular weight of 291.76 g/mol. Its IUPAC name is N-butyl-5-chloro-2-methylsulfonylpyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-butyl-5-chloro-2-methylsulfonylpyrimidine-4-carboxamide
PubChem CID19155007
Molecular FormulaC10H14ClN3O3S
Molecular Weight291.76 g/mol
Exact Mass291.04
IUPAC NameN-butyl-5-chloro-2-methylsulfonylpyrimidine-4-carboxamide
SMILESCCCCNC(=O)c1nc(S(C)(=O)=O)ncc1Cl
InChIInChI=1S/C10H14ClN3O3S/c1-3-4-5-12-9(15)8-7(11)6-13-10(14-8)18(2,16)17/h6H,3-5H2,1-2H3,(H,12,15)
InChIKeySVUPAFDVUVHIAA-UHFFFAOYSA-N
XLogP1.06
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.76
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-N-(2-chlorophenyl)-2-methylsulfonylpyrimidine-4-carboxamide
CID 2985513
5-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylsulfonylpyrimidine-4-carboxamide
CID 19245706
5-chloro-2-methylsulfonyl-N-pentylpyridine-4-carboxamide
CID 122134316
N-butyl-3-methylpyrazine-2-carboxamide
CID 130272239
5-chloro-N-methyl-2-methylsulfonyl-N-phenylpyrimidine-4-carboxamide
CID 2989871
N-butyl-5-chloropyrazine-2-carboxamide
CID 103803228
5-chloro-2-ethylsulfonyl-N-(4-methylphenyl)pyrimidine-4-carboxamide
CID 2990902
2,5-dichloro-N-pentylpyridine-4-carboxamide
CID 114917111
5-chloro-N-(5-hydroxypentyl)-2-propan-2-ylpyrimidine-4-carboxamide
CID 107317162
5-chloro-N-(2-methylquinolin-5-yl)-2-methylsulfonylpyrimidine-4-carboxamide
CID 19245702
5-chloro-N-(2,5-dichlorophenyl)-2-ethylsulfonylpyrimidine-4-carboxamide
CID 6456920
5-chloro-N-(2,3-dichlorophenyl)-2-ethylsulfonylpyrimidine-4-carboxamide
CID 6457019

Frequently Asked Questions

What is the IUPAC name of N-butyl-5-chloro-2-methylsulfonylpyrimidine-4-carboxamide?
The IUPAC name of N-butyl-5-chloro-2-methylsulfonylpyrimidine-4-carboxamide (CID 19155007) is N-butyl-5-chloro-2-methylsulfonylpyrimidine-4-carboxamide.
What is the SMILES notation for N-butyl-5-chloro-2-methylsulfonylpyrimidine-4-carboxamide?
The canonical SMILES for N-butyl-5-chloro-2-methylsulfonylpyrimidine-4-carboxamide is CCCCNC(=O)c1nc(S(C)(=O)=O)ncc1Cl.
What is the InChIKey of N-butyl-5-chloro-2-methylsulfonylpyrimidine-4-carboxamide?
The InChIKey is SVUPAFDVUVHIAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN3O3S/c1-3-4-5-12-9(15)8-7(11)6-13-10(14-8)18(2,16)17/h6H,3-5H2,1-2H3,(H,12,15).
What are the key properties of N-butyl-5-chloro-2-methylsulfonylpyrimidine-4-carboxamide?
N-butyl-5-chloro-2-methylsulfonylpyrimidine-4-carboxamide has a molecular weight of 291.76 g/mol, XLogP of 1.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-5-chloro-2-methylsulfonylpyrimidine-4-carboxamide is sourced from PubChem (CID 19155007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).