N-(1,1-dioxothiolan-3-yl)-6-pyrrolidin-1-ylpyrimidine-4-carboxamide

C13H18N4O3S — CID 91628610

IUPACN-(1,1-dioxothiolan-3-yl)-6-pyrrolidin-1-ylpyrimidine-4-carboxamide
SMILESO=C(NC1CCS(=O)(=O)C1)c1cc(N2CCCC2)ncn1
InChIInChI=1S/C13H18N4O3S/c18-13(16-10-3-6-21(19,20)8-10)11-7-12(15-9-14-11)17-4-1-2-5-17/h7,9-10H,1-6,8H2,(H,16,18)
InChIKeyITLGNTRBCITLRM-UHFFFAOYSA-N
MW310.38 g/mol
LogP-0.01
Rot. Bonds3

About N-(1,1-dioxothiolan-3-yl)-6-pyrrolidin-1-ylpyrimidine-4-carboxamide

N-(1,1-dioxothiolan-3-yl)-6-pyrrolidin-1-ylpyrimidine-4-carboxamide (PubChem CID 91628610) has the molecular formula C13H18N4O3S and a molecular weight of 310.38 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-6-pyrrolidin-1-ylpyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-6-pyrrolidin-1-ylpyrimidine-4-carboxamide
PubChem CID91628610
Molecular FormulaC13H18N4O3S
Molecular Weight310.38 g/mol
Exact Mass310.11
IUPAC NameN-(1,1-dioxothiolan-3-yl)-6-pyrrolidin-1-ylpyrimidine-4-carboxamide
SMILESO=C(NC1CCS(=O)(=O)C1)c1cc(N2CCCC2)ncn1
InChIInChI=1S/C13H18N4O3S/c18-13(16-10-3-6-21(19,20)8-10)11-7-12(15-9-14-11)17-4-1-2-5-17/h7,9-10H,1-6,8H2,(H,16,18)
InChIKeyITLGNTRBCITLRM-UHFFFAOYSA-N
XLogP-0.01
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-(2,3-dihydroindol-1-yl)-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide
CID 109351828
N-(1,1-dioxothiolan-3-yl)-6-(propan-2-ylamino)pyrimidine-4-carboxamide
CID 109338681
N-(1,1-dioxothiolan-3-yl)-6-(propylamino)pyrimidine-4-carboxamide
CID 109338288
6-(tert-butylamino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide
CID 109351812
N-(1,1-dioxothiolan-3-yl)-4-(piperidine-1-carbonyl)pyridine-2-carboxamide
CID 109081063
6-(benzylamino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide
CID 109346488
N-(1,1-dioxothiolan-3-yl)-6-(dipropylamino)pyrimidine-4-carboxamide
CID 109351820
6-[(2-chlorophenyl)methylamino]-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide
CID 109348511
N-cyclopropyl-6-(4-ethylpiperazin-1-yl)pyrimidine-4-carboxamide
CID 109339234
5-(azepan-1-yl)-N-(1,1-dioxothiolan-3-yl)pyridine-3-carboxamide
CID 109237170
N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl)-6-piperidin-1-ylpyrimidine-4-carboxamide
CID 133269714
N-(1,1-dioxothiolan-3-yl)-1,3-oxazole-4-carboxamide
CID 110689494

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-6-pyrrolidin-1-ylpyrimidine-4-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-6-pyrrolidin-1-ylpyrimidine-4-carboxamide (CID 91628610) is N-(1,1-dioxothiolan-3-yl)-6-pyrrolidin-1-ylpyrimidine-4-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-6-pyrrolidin-1-ylpyrimidine-4-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-6-pyrrolidin-1-ylpyrimidine-4-carboxamide is O=C(NC1CCS(=O)(=O)C1)c1cc(N2CCCC2)ncn1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-6-pyrrolidin-1-ylpyrimidine-4-carboxamide?
The InChIKey is ITLGNTRBCITLRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3S/c18-13(16-10-3-6-21(19,20)8-10)11-7-12(15-9-14-11)17-4-1-2-5-17/h7,9-10H,1-6,8H2,(H,16,18).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-6-pyrrolidin-1-ylpyrimidine-4-carboxamide?
N-(1,1-dioxothiolan-3-yl)-6-pyrrolidin-1-ylpyrimidine-4-carboxamide has a molecular weight of 310.38 g/mol, XLogP of -0.01, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-6-pyrrolidin-1-ylpyrimidine-4-carboxamide is sourced from PubChem (CID 91628610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).