N-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)pyrrolidine-3-carboxamide

C16H18N4OS — CID 119766390

IUPACN-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)pyrrolidine-3-carboxamide
SMILESCc1cc(Sc2ncccn2)ccc1NC(=O)C1CCNC1
InChIInChI=1S/C16H18N4OS/c1-11-9-13(22-16-18-6-2-7-19-16)3-4-14(11)20-15(21)12-5-8-17-10-12/h2-4,6-7,9,12,17H,5,8,10H2,1H3,(H,20,21)
InChIKeyNTOLCXQBMLLKDR-UHFFFAOYSA-N
MW314.41 g/mol
LogP2.48
Rot. Bonds4

About N-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)pyrrolidine-3-carboxamide

N-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)pyrrolidine-3-carboxamide (PubChem CID 119766390) has the molecular formula C16H18N4OS and a molecular weight of 314.41 g/mol. Its IUPAC name is N-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)pyrrolidine-3-carboxamide
PubChem CID119766390
Molecular FormulaC16H18N4OS
Molecular Weight314.41 g/mol
Exact Mass314.12
IUPAC NameN-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)pyrrolidine-3-carboxamide
SMILESCc1cc(Sc2ncccn2)ccc1NC(=O)C1CCNC1
InChIInChI=1S/C16H18N4OS/c1-11-9-13(22-16-18-6-2-7-19-16)3-4-14(11)20-15(21)12-5-8-17-10-12/h2-4,6-7,9,12,17H,5,8,10H2,1H3,(H,20,21)
InChIKeyNTOLCXQBMLLKDR-UHFFFAOYSA-N
XLogP2.48
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-tert-butylsulfanyl-2-methylphenyl)pyrrolidine-3-carboxamide;hydrochloride
CID 119765619
(3R)-N-(2-methylphenyl)pyrrolidine-3-carboxamide
CID 94915623
N-(4-carbamoyl-2-methylphenyl)pyrrolidine-3-carboxamide
CID 63007219
N-[2-methyl-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]piperidine-4-carboxamide;hydrochloride
CID 119313836
N-(2-methyl-4-propoxyphenyl)pyrrolidine-3-carboxamide
CID 119739476
N-(4-butan-2-ylsulfanyl-2-methylphenyl)piperidine-3-carboxamide;hydrochloride
CID 119309248
(2R)-N-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)-3-oxo-2-propan-2-ylpiperazine-1-carboxamide
CID 99809312
N-(2,3-dimethylphenyl)pyrrolidine-3-carboxamide;hydrochloride
CID 119670575
N-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]pyrrolidine-3-carboxamide
CID 119759921
N-[2-(1-methylimidazol-2-yl)sulfanylphenyl]pyrrolidine-3-carboxamide
CID 119759537
N-(4-butan-2-ylsulfanyl-2-methylphenyl)piperidine-4-carboxamide
CID 119309241
1-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)-3-prop-2-enylurea
CID 60620266

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)pyrrolidine-3-carboxamide?
The IUPAC name of N-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)pyrrolidine-3-carboxamide (CID 119766390) is N-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for N-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)pyrrolidine-3-carboxamide?
The canonical SMILES for N-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)pyrrolidine-3-carboxamide is Cc1cc(Sc2ncccn2)ccc1NC(=O)C1CCNC1.
What is the InChIKey of N-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)pyrrolidine-3-carboxamide?
The InChIKey is NTOLCXQBMLLKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4OS/c1-11-9-13(22-16-18-6-2-7-19-16)3-4-14(11)20-15(21)12-5-8-17-10-12/h2-4,6-7,9,12,17H,5,8,10H2,1H3,(H,20,21).
What are the key properties of N-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)pyrrolidine-3-carboxamide?
N-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)pyrrolidine-3-carboxamide has a molecular weight of 314.41 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 119766390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).