2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide

C17H21N5O3S — CID 109259116

IUPAC2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide
SMILESCCN(c1ncc(C(=O)NCc2ccncc2)cn1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H21N5O3S/c1-2-22(15-5-8-26(24,25)12-15)17-20-10-14(11-21-17)16(23)19-9-13-3-6-18-7-4-13/h3-4,6-7,10-11,15H,2,5,8-9,12H2,1H3,(H,19,23)
InChIKeyKBPXTQGCCLGKBO-UHFFFAOYSA-N
MW375.45 g/mol
LogP0.81
Rot. Bonds6

About 2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide

2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide (PubChem CID 109259116) has the molecular formula C17H21N5O3S and a molecular weight of 375.45 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide
PubChem CID109259116
Molecular FormulaC17H21N5O3S
Molecular Weight375.45 g/mol
Exact Mass375.14
IUPAC Name2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide
SMILESCCN(c1ncc(C(=O)NCc2ccncc2)cn1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H21N5O3S/c1-2-22(15-5-8-26(24,25)12-15)17-20-10-14(11-21-17)16(23)19-9-13-3-6-18-7-4-13/h3-4,6-7,10-11,15H,2,5,8-9,12H2,1H3,(H,19,23)
InChIKeyKBPXTQGCCLGKBO-UHFFFAOYSA-N
XLogP0.81
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 ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-prop-2-enylpyrimidine-5-carboxamide
CID 109247709
2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(3-methoxypropyl)pyrimidine-5-carboxamide
CID 109251715
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(pyridin-4-ylmethylamino)pyrimidine-5-carboxamide
CID 109259257
N-(3,4-difluorophenyl)-2-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidine-5-carboxamide
CID 109261795
N-(4-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidine-5-carboxamide
CID 109261793
2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-propylpyrimidine-4-carboxamide
CID 109294980
2-[methyl(2-pyridin-4-ylethyl)amino]-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide
CID 109259105
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidin-5-yl]-morpholin-4-ylmethanone
CID 109252077
N-(1,1-dioxothiolan-3-yl)-N-ethyl-6-(pyridin-4-ylmethylamino)pyrimidine-4-carboxamide
CID 109350151
2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(2-phenylethyl)pyrimidine-4-carboxamide
CID 109307875
N-benzyl-6-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-methylpyrimidine-4-carboxamide
CID 109368392
N-(1,1-dioxothiolan-3-yl)-2-(pyridin-4-ylmethylamino)pyrimidine-5-carboxamide
CID 109259247

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide (CID 109259116) is 2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide is CCN(c1ncc(C(=O)NCc2ccncc2)cn1)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide?
The InChIKey is KBPXTQGCCLGKBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3S/c1-2-22(15-5-8-26(24,25)12-15)17-20-10-14(11-21-17)16(23)19-9-13-3-6-18-7-4-13/h3-4,6-7,10-11,15H,2,5,8-9,12H2,1H3,(H,19,23).
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide?
2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide has a molecular weight of 375.45 g/mol, XLogP of 0.81, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 109259116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).