N-(1,1-dioxothiolan-3-yl)-N-methyl-2-pyrrolidin-1-ylpyrimidine-5-carboxamide

C14H20N4O3S — CID 109249417

IUPACN-(1,1-dioxothiolan-3-yl)-N-methyl-2-pyrrolidin-1-ylpyrimidine-5-carboxamide
SMILESCN(C(=O)c1cnc(N2CCCC2)nc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H20N4O3S/c1-17(12-4-7-22(20,21)10-12)13(19)11-8-15-14(16-9-11)18-5-2-3-6-18/h8-9,12H,2-7,10H2,1H3
InChIKeyIHVXGAILSLQNQR-UHFFFAOYSA-N
MW324.41 g/mol
LogP0.34
Rot. Bonds3

About N-(1,1-dioxothiolan-3-yl)-N-methyl-2-pyrrolidin-1-ylpyrimidine-5-carboxamide

N-(1,1-dioxothiolan-3-yl)-N-methyl-2-pyrrolidin-1-ylpyrimidine-5-carboxamide (PubChem CID 109249417) has the molecular formula C14H20N4O3S and a molecular weight of 324.41 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-methyl-2-pyrrolidin-1-ylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-methyl-2-pyrrolidin-1-ylpyrimidine-5-carboxamide
PubChem CID109249417
Molecular FormulaC14H20N4O3S
Molecular Weight324.41 g/mol
Exact Mass324.13
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-methyl-2-pyrrolidin-1-ylpyrimidine-5-carboxamide
SMILESCN(C(=O)c1cnc(N2CCCC2)nc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H20N4O3S/c1-17(12-4-7-22(20,21)10-12)13(19)11-8-15-14(16-9-11)18-5-2-3-6-18/h8-9,12H,2-7,10H2,1H3
InChIKeyIHVXGAILSLQNQR-UHFFFAOYSA-N
XLogP0.34
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 50.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-N-methyl-2-piperidin-1-ylpyrimidine-4-carboxamide
CID 109298262
1-N-[(3R)-1,1-dioxothiolan-3-yl]-4-N-[(3S)-1,1-dioxothiolan-3-yl]-1-N,4-N-dimethylbenzene-1,4-dicarboxamide
CID 27279993
N-(1,1-dioxothiolan-3-yl)-N-methyl-5-(piperidine-1-carbonyl)pyridine-3-carboxamide
CID 109102873
N-(1,1-dioxothiolan-3-yl)-N-methyl-6-pyrrolidin-1-ylpyridazine-3-carboxamide
CID 109111762
5-N-(1,1-dioxothiolan-3-yl)-5-N-methylpyridine-2,5-dicarboxamide
CID 47460685
N-(1,1-dioxothiolan-3-yl)-N-methyl-5-(4-methylpiperazin-1-yl)pyridine-3-carboxamide
CID 109230266
2-(benzylamino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidine-5-carboxamide
CID 109255397
2-[3-(dimethylamino)propylamino]-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidine-5-carboxamide
CID 109253510
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 7111259
N-[(3R)-1,1-dioxothiolan-3-yl]-N,4-dimethylbenzamide
CID 7430109
4-(azepane-1-carbonyl)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-2-carboxamide
CID 109088416
3-(1,1-dioxothiazinan-2-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide
CID 110295552

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-methyl-2-pyrrolidin-1-ylpyrimidine-5-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-methyl-2-pyrrolidin-1-ylpyrimidine-5-carboxamide (CID 109249417) is N-(1,1-dioxothiolan-3-yl)-N-methyl-2-pyrrolidin-1-ylpyrimidine-5-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-methyl-2-pyrrolidin-1-ylpyrimidine-5-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-methyl-2-pyrrolidin-1-ylpyrimidine-5-carboxamide is CN(C(=O)c1cnc(N2CCCC2)nc1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-methyl-2-pyrrolidin-1-ylpyrimidine-5-carboxamide?
The InChIKey is IHVXGAILSLQNQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O3S/c1-17(12-4-7-22(20,21)10-12)13(19)11-8-15-14(16-9-11)18-5-2-3-6-18/h8-9,12H,2-7,10H2,1H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-methyl-2-pyrrolidin-1-ylpyrimidine-5-carboxamide?
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-pyrrolidin-1-ylpyrimidine-5-carboxamide has a molecular weight of 324.41 g/mol, XLogP of 0.34, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N-methyl-2-pyrrolidin-1-ylpyrimidine-5-carboxamide is sourced from PubChem (CID 109249417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).