N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(pyridin-4-ylmethylamino)pyrimidine-5-carboxamide

C17H21N5O3S — CID 109259257

IUPACN-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(pyridin-4-ylmethylamino)pyrimidine-5-carboxamide
SMILESCCN(C(=O)c1cnc(NCc2ccncc2)nc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H21N5O3S/c1-2-22(15-5-8-26(24,25)12-15)16(23)14-10-20-17(21-11-14)19-9-13-3-6-18-7-4-13/h3-4,6-7,10-11,15H,2,5,8-9,12H2,1H3,(H,19,20,21)
InChIKeyHOVANQZUSCIERI-UHFFFAOYSA-N
MW375.45 g/mol
LogP1.13
Rot. Bonds6

About N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(pyridin-4-ylmethylamino)pyrimidine-5-carboxamide

N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(pyridin-4-ylmethylamino)pyrimidine-5-carboxamide (PubChem CID 109259257) has the molecular formula C17H21N5O3S and a molecular weight of 375.45 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(pyridin-4-ylmethylamino)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(pyridin-4-ylmethylamino)pyrimidine-5-carboxamide
PubChem CID109259257
Molecular FormulaC17H21N5O3S
Molecular Weight375.45 g/mol
Exact Mass375.14
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(pyridin-4-ylmethylamino)pyrimidine-5-carboxamide
SMILESCCN(C(=O)c1cnc(NCc2ccncc2)nc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H21N5O3S/c1-2-22(15-5-8-26(24,25)12-15)16(23)14-10-20-17(21-11-14)19-9-13-3-6-18-7-4-13/h3-4,6-7,10-11,15H,2,5,8-9,12H2,1H3,(H,19,20,21)
InChIKeyHOVANQZUSCIERI-UHFFFAOYSA-N
XLogP1.13
TPSA105.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-N-ethyl-6-(pyridin-4-ylmethylamino)pyrimidine-4-carboxamide
CID 109350151
2-(benzylamino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidine-5-carboxamide
CID 109255397
2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide
CID 109259116
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[(4-methylphenyl)methylamino]pyrimidine-4-carboxamide
CID 109304471
2-(3,4-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpyrimidine-5-carboxamide
CID 109261733
N-(1,1-dioxothiolan-3-yl)-2-(pyridin-4-ylmethylamino)pyrimidine-5-carboxamide
CID 109259247
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-thiophen-2-ylpyrimidine-5-carboxamide
CID 72852863
6-(benzylamino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpyrimidine-4-carboxamide
CID 109346498
2-amino-N-(1,1-dioxothiolan-3-yl)-N-ethylpyridine-4-carboxamide
CID 110853810
N-(1,1-dioxothiolan-3-yl)-N-ethyl-5-hydroxypyridine-3-carboxamide
CID 63859215
4-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylbenzamide
CID 7259739
6-[benzyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylpyridine-3-carboxamide
CID 109156279

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(pyridin-4-ylmethylamino)pyrimidine-5-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(pyridin-4-ylmethylamino)pyrimidine-5-carboxamide (CID 109259257) is N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(pyridin-4-ylmethylamino)pyrimidine-5-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(pyridin-4-ylmethylamino)pyrimidine-5-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(pyridin-4-ylmethylamino)pyrimidine-5-carboxamide is CCN(C(=O)c1cnc(NCc2ccncc2)nc1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(pyridin-4-ylmethylamino)pyrimidine-5-carboxamide?
The InChIKey is HOVANQZUSCIERI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3S/c1-2-22(15-5-8-26(24,25)12-15)16(23)14-10-20-17(21-11-14)19-9-13-3-6-18-7-4-13/h3-4,6-7,10-11,15H,2,5,8-9,12H2,1H3,(H,19,20,21).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(pyridin-4-ylmethylamino)pyrimidine-5-carboxamide?
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(pyridin-4-ylmethylamino)pyrimidine-5-carboxamide has a molecular weight of 375.45 g/mol, XLogP of 1.13, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(pyridin-4-ylmethylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 109259257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).