2-ethyl-2-(hydroxymethyl)-N-[(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)methyl]pyrrolidine-1-carboxamide

C14H22N4O3S — CID 167948683

IUPAC2-ethyl-2-(hydroxymethyl)-N-[(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)methyl]pyrrolidine-1-carboxamide
SMILESCCC1(CO)CCCN1C(=O)NCc1cc(=O)[nH]c(SC)n1
InChIInChI=1S/C14H22N4O3S/c1-3-14(9-19)5-4-6-18(14)13(21)15-8-10-7-11(20)17-12(16-10)22-2/h7,19H,3-6,8-9H2,1-2H3,(H,15,21)(H,16,17,20)
InChIKeyBFCOSPVHGVXISG-UHFFFAOYSA-N
MW326.42 g/mol
LogP0.94
Rot. Bonds5

About 2-ethyl-2-(hydroxymethyl)-N-[(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)methyl]pyrrolidine-1-carboxamide

2-ethyl-2-(hydroxymethyl)-N-[(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)methyl]pyrrolidine-1-carboxamide (PubChem CID 167948683) has the molecular formula C14H22N4O3S and a molecular weight of 326.42 g/mol. Its IUPAC name is 2-ethyl-2-(hydroxymethyl)-N-[(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)methyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name2-ethyl-2-(hydroxymethyl)-N-[(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)methyl]pyrrolidine-1-carboxamide
PubChem CID167948683
Molecular FormulaC14H22N4O3S
Molecular Weight326.42 g/mol
Exact Mass326.14
IUPAC Name2-ethyl-2-(hydroxymethyl)-N-[(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)methyl]pyrrolidine-1-carboxamide
SMILESCCC1(CO)CCCN1C(=O)NCc1cc(=O)[nH]c(SC)n1
InChIInChI=1S/C14H22N4O3S/c1-3-14(9-19)5-4-6-18(14)13(21)15-8-10-7-11(20)17-12(16-10)22-2/h7,19H,3-6,8-9H2,1-2H3,(H,15,21)(H,16,17,20)
InChIKeyBFCOSPVHGVXISG-UHFFFAOYSA-N
XLogP0.94
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-ethyl-2-(hydroxymethyl)-N-[(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)methyl]pyrrolidine-1-carboxamide with MolForge

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Related Compounds

4-(aminomethyl)-2-methylsulfanyl-1H-pyrimidin-6-one
CID 135934367
2-fluoro-2-methyl-N-[(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)methyl]hexanamide
CID 146108897
1-[(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)methyl]-3-(5-propan-2-yl-1,3-thiazol-4-yl)urea
CID 136558674
2-ethyl-1-[(2-methyl-1,3-thiazol-4-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 83071216
(2S)-2-ethyl-N-[2-(1-ethylbenzimidazol-2-yl)ethyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 99831186
2-ethyl-1-(1,2-oxazol-3-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 83070554
2-ethyl-1-[(4-fluorophenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 83061006
[4-methyl-1-(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)piperidin-4-yl]carbamic acid
CID 139434669
2-methylsulfanyl-4-tetradecyl-1H-pyrimidin-6-one
CID 137079394
4-(2-cyclopentylethyl)-2-methylsulfanyl-1H-pyrimidin-6-one
CID 137025477
(2S)-2-(methoxymethyl)-N-[(2-methylpyrimidin-4-yl)methyl]-2-propylpyrrolidine-1-carboxamide
CID 99838832
(2R)-N-(benzylcarbamoyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135901443

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(hydroxymethyl)-N-[(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)methyl]pyrrolidine-1-carboxamide?
The IUPAC name of 2-ethyl-2-(hydroxymethyl)-N-[(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)methyl]pyrrolidine-1-carboxamide (CID 167948683) is 2-ethyl-2-(hydroxymethyl)-N-[(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)methyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for 2-ethyl-2-(hydroxymethyl)-N-[(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)methyl]pyrrolidine-1-carboxamide?
The canonical SMILES for 2-ethyl-2-(hydroxymethyl)-N-[(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)methyl]pyrrolidine-1-carboxamide is CCC1(CO)CCCN1C(=O)NCc1cc(=O)[nH]c(SC)n1.
What is the InChIKey of 2-ethyl-2-(hydroxymethyl)-N-[(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)methyl]pyrrolidine-1-carboxamide?
The InChIKey is BFCOSPVHGVXISG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O3S/c1-3-14(9-19)5-4-6-18(14)13(21)15-8-10-7-11(20)17-12(16-10)22-2/h7,19H,3-6,8-9H2,1-2H3,(H,15,21)(H,16,17,20).
What are the key properties of 2-ethyl-2-(hydroxymethyl)-N-[(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)methyl]pyrrolidine-1-carboxamide?
2-ethyl-2-(hydroxymethyl)-N-[(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)methyl]pyrrolidine-1-carboxamide has a molecular weight of 326.42 g/mol, XLogP of 0.94, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(hydroxymethyl)-N-[(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)methyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 167948683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).