N-(1,1-dioxothiolan-3-yl)-N-ethyl-6-(pyridin-4-ylmethylamino)pyrimidine-4-carboxamide

C17H21N5O3S — CID 109350151

IUPACN-(1,1-dioxothiolan-3-yl)-N-ethyl-6-(pyridin-4-ylmethylamino)pyrimidine-4-carboxamide
SMILESCCN(C(=O)c1cc(NCc2ccncc2)ncn1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H21N5O3S/c1-2-22(14-5-8-26(24,25)11-14)17(23)15-9-16(21-12-20-15)19-10-13-3-6-18-7-4-13/h3-4,6-7,9,12,14H,2,5,8,10-11H2,1H3,(H,19,20,21)
InChIKeyZQIRJIYKJIJMNG-UHFFFAOYSA-N
MW375.45 g/mol
LogP1.13
Rot. Bonds6

About N-(1,1-dioxothiolan-3-yl)-N-ethyl-6-(pyridin-4-ylmethylamino)pyrimidine-4-carboxamide

N-(1,1-dioxothiolan-3-yl)-N-ethyl-6-(pyridin-4-ylmethylamino)pyrimidine-4-carboxamide (PubChem CID 109350151) 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-6-(pyridin-4-ylmethylamino)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-ethyl-6-(pyridin-4-ylmethylamino)pyrimidine-4-carboxamide
PubChem CID109350151
Molecular FormulaC17H21N5O3S
Molecular Weight375.45 g/mol
Exact Mass375.14
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-ethyl-6-(pyridin-4-ylmethylamino)pyrimidine-4-carboxamide
SMILESCCN(C(=O)c1cc(NCc2ccncc2)ncn1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H21N5O3S/c1-2-22(14-5-8-26(24,25)11-14)17(23)15-9-16(21-12-20-15)19-10-13-3-6-18-7-4-13/h3-4,6-7,9,12,14H,2,5,8,10-11H2,1H3,(H,19,20,21)
InChIKeyZQIRJIYKJIJMNG-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

6-(benzylamino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpyrimidine-4-carboxamide
CID 109346498
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(pyridin-4-ylmethylamino)pyrimidine-5-carboxamide
CID 109259257
6-[(4-chlorophenyl)methylamino]-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidine-4-carboxamide
CID 109348683
N-(1,1-dioxothiolan-3-yl)-6-[(4-methoxyphenyl)methylamino]-N-methylpyrimidine-4-carboxamide
CID 109349053
6-(4-cyanoanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpyrimidine-4-carboxamide
CID 109352716
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[(4-methylphenyl)methylamino]pyrimidine-4-carboxamide
CID 109304471
6-[butyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylpyrimidine-4-carboxamide
CID 109352684
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-(3-methoxypropylamino)pyridine-4-carboxamide
CID 109167188
N-(pyridin-4-ylmethyl)-6-(pyridin-4-ylmethylamino)pyrimidine-4-carboxamide
CID 109350132
N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-[(2-fluorophenyl)methylamino]pyridine-2-carboxamide
CID 109211275
2-amino-N-(1,1-dioxothiolan-3-yl)-N-ethylpyridine-4-carboxamide
CID 110853810

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-ethyl-6-(pyridin-4-ylmethylamino)pyrimidine-4-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-ethyl-6-(pyridin-4-ylmethylamino)pyrimidine-4-carboxamide (CID 109350151) is N-(1,1-dioxothiolan-3-yl)-N-ethyl-6-(pyridin-4-ylmethylamino)pyrimidine-4-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-ethyl-6-(pyridin-4-ylmethylamino)pyrimidine-4-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-ethyl-6-(pyridin-4-ylmethylamino)pyrimidine-4-carboxamide is CCN(C(=O)c1cc(NCc2ccncc2)ncn1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-ethyl-6-(pyridin-4-ylmethylamino)pyrimidine-4-carboxamide?
The InChIKey is ZQIRJIYKJIJMNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3S/c1-2-22(14-5-8-26(24,25)11-14)17(23)15-9-16(21-12-20-15)19-10-13-3-6-18-7-4-13/h3-4,6-7,9,12,14H,2,5,8,10-11H2,1H3,(H,19,20,21).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-ethyl-6-(pyridin-4-ylmethylamino)pyrimidine-4-carboxamide?
N-(1,1-dioxothiolan-3-yl)-N-ethyl-6-(pyridin-4-ylmethylamino)pyrimidine-4-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-6-(pyridin-4-ylmethylamino)pyrimidine-4-carboxamide is sourced from PubChem (CID 109350151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).