5-chloro-N-(2-methylsulfanylethyl)-2-propan-2-ylpyrimidine-4-carboxamide

C11H16ClN3OS — CID 62020193

IUPAC5-chloro-N-(2-methylsulfanylethyl)-2-propan-2-ylpyrimidine-4-carboxamide
SMILESCSCCNC(=O)c1nc(C(C)C)ncc1Cl
InChIInChI=1S/C11H16ClN3OS/c1-7(2)10-14-6-8(12)9(15-10)11(16)13-4-5-17-3/h6-7H,4-5H2,1-3H3,(H,13,16)
InChIKeyRTLQPPQDHLPJQO-UHFFFAOYSA-N
MW273.79 g/mol
LogP2.35
Rot. Bonds5

About 5-chloro-N-(2-methylsulfanylethyl)-2-propan-2-ylpyrimidine-4-carboxamide

5-chloro-N-(2-methylsulfanylethyl)-2-propan-2-ylpyrimidine-4-carboxamide (PubChem CID 62020193) has the molecular formula C11H16ClN3OS and a molecular weight of 273.79 g/mol. Its IUPAC name is 5-chloro-N-(2-methylsulfanylethyl)-2-propan-2-ylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-chloro-N-(2-methylsulfanylethyl)-2-propan-2-ylpyrimidine-4-carboxamide
PubChem CID62020193
Molecular FormulaC11H16ClN3OS
Molecular Weight273.79 g/mol
Exact Mass273.07
IUPAC Name5-chloro-N-(2-methylsulfanylethyl)-2-propan-2-ylpyrimidine-4-carboxamide
SMILESCSCCNC(=O)c1nc(C(C)C)ncc1Cl
InChIInChI=1S/C11H16ClN3OS/c1-7(2)10-14-6-8(12)9(15-10)11(16)13-4-5-17-3/h6-7H,4-5H2,1-3H3,(H,13,16)
InChIKeyRTLQPPQDHLPJQO-UHFFFAOYSA-N
XLogP2.35
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.79
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-aminoethyl)-5-chloro-2-propan-2-ylpyrimidine-4-carboxamide;hydrochloride
CID 119382250
5-chloro-N-(5-hydroxypentyl)-2-propan-2-ylpyrimidine-4-carboxamide
CID 107317162
5-(ethylamino)-N-(2-methylsulfanylethyl)-2-propan-2-ylpyrimidine-4-carboxamide
CID 63961032
5-chloro-N-(3-methyl-2-propan-2-ylbutyl)-2-propan-2-ylpyrimidine-4-carboxamide
CID 102904944
5-chloro-N-(2-cyclopentylethyl)-2-propan-2-ylpyrimidine-4-carboxamide
CID 47459372
5-chloro-N-[2-[ethyl(propyl)amino]ethyl]-2-propan-2-ylpyrimidine-4-carboxamide
CID 103719266
5-chloro-N-[2-(cycloheptylamino)ethyl]-2-propan-2-ylpyrimidine-4-carboxamide;hydrochloride
CID 119619321
5-chloro-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-2-propan-2-ylpyrimidine-4-carboxamide
CID 103744013
5-chloro-N-[3-(cyclopropylamino)-3-oxopropyl]-2-propan-2-ylpyrimidine-4-carboxamide
CID 79376786
5-chloro-N-pentan-3-yl-2-propan-2-ylpyrimidine-4-carboxamide
CID 47459112
5-chloro-N-cyclopropyl-2-propan-2-ylpyrimidine-4-carboxamide
CID 47460243
5-chloro-N-(3,3-difluoro-2-hydroxypropyl)-2-propan-2-ylpyrimidine-4-carboxamide
CID 103770528

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(2-methylsulfanylethyl)-2-propan-2-ylpyrimidine-4-carboxamide?
The IUPAC name of 5-chloro-N-(2-methylsulfanylethyl)-2-propan-2-ylpyrimidine-4-carboxamide (CID 62020193) is 5-chloro-N-(2-methylsulfanylethyl)-2-propan-2-ylpyrimidine-4-carboxamide.
What is the SMILES notation for 5-chloro-N-(2-methylsulfanylethyl)-2-propan-2-ylpyrimidine-4-carboxamide?
The canonical SMILES for 5-chloro-N-(2-methylsulfanylethyl)-2-propan-2-ylpyrimidine-4-carboxamide is CSCCNC(=O)c1nc(C(C)C)ncc1Cl.
What is the InChIKey of 5-chloro-N-(2-methylsulfanylethyl)-2-propan-2-ylpyrimidine-4-carboxamide?
The InChIKey is RTLQPPQDHLPJQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN3OS/c1-7(2)10-14-6-8(12)9(15-10)11(16)13-4-5-17-3/h6-7H,4-5H2,1-3H3,(H,13,16).
What are the key properties of 5-chloro-N-(2-methylsulfanylethyl)-2-propan-2-ylpyrimidine-4-carboxamide?
5-chloro-N-(2-methylsulfanylethyl)-2-propan-2-ylpyrimidine-4-carboxamide has a molecular weight of 273.79 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(2-methylsulfanylethyl)-2-propan-2-ylpyrimidine-4-carboxamide is sourced from PubChem (CID 62020193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).