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

C15H17N5O3S — CID 109259247

IUPACN-(1,1-dioxothiolan-3-yl)-2-(pyridin-4-ylmethylamino)pyrimidine-5-carboxamide
SMILESO=C(NC1CCS(=O)(=O)C1)c1cnc(NCc2ccncc2)nc1
InChIInChI=1S/C15H17N5O3S/c21-14(20-13-3-6-24(22,23)10-13)12-8-18-15(19-9-12)17-7-11-1-4-16-5-2-11/h1-2,4-5,8-9,13H,3,6-7,10H2,(H,20,21)(H,17,18,19)
InChIKeyYJOYZIDHGHJBTR-UHFFFAOYSA-N
MW347.40 g/mol
LogP0.40
Rot. Bonds5

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

N-(1,1-dioxothiolan-3-yl)-2-(pyridin-4-ylmethylamino)pyrimidine-5-carboxamide (PubChem CID 109259247) has the molecular formula C15H17N5O3S and a molecular weight of 347.40 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2-(pyridin-4-ylmethylamino)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2-(pyridin-4-ylmethylamino)pyrimidine-5-carboxamide
PubChem CID109259247
Molecular FormulaC15H17N5O3S
Molecular Weight347.40 g/mol
Exact Mass347.11
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2-(pyridin-4-ylmethylamino)pyrimidine-5-carboxamide
SMILESO=C(NC1CCS(=O)(=O)C1)c1cnc(NCc2ccncc2)nc1
InChIInChI=1S/C15H17N5O3S/c21-14(20-13-3-6-24(22,23)10-13)12-8-18-15(19-9-12)17-7-11-1-4-16-5-2-11/h1-2,4-5,8-9,13H,3,6-7,10H2,(H,20,21)(H,17,18,19)
InChIKeyYJOYZIDHGHJBTR-UHFFFAOYSA-N
XLogP0.40
TPSA113.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-2-(pyridin-4-ylmethylamino)pyrimidine-4-carboxamide
CID 109307464
N-(1,1-dioxothiolan-3-yl)-2-(2-phenylethylamino)pyrimidine-5-carboxamide
CID 109259509
2-[2-(dimethylamino)ethylamino]-N-(1,1-dioxothiolan-3-yl)pyrimidine-5-carboxamide
CID 109252887
2-(cyclopropylamino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-5-carboxamide
CID 109247501
N'-(1,1-dioxothiolan-3-yl)-N-(pyridin-4-ylmethyl)oxamide
CID 108518237
N-(1,1-dioxothiolan-3-yl)-3-(pyridin-4-ylmethylamino)propanamide
CID 109023938
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(pyridin-4-ylmethylamino)pyrimidine-5-carboxamide
CID 109259257
N-(1,1-dioxothiolan-3-yl)-5-[(4-fluorophenyl)methylamino]pyridine-3-carboxamide
CID 109233676
2-(3-acetamidoanilino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-5-carboxamide
CID 109260824
N-(1,1-dioxothiolan-3-yl)-5-(pyridin-3-ylmethylamino)pyridine-2-carboxamide
CID 109191320
N-cyclopentyl-2-[(4-methylphenyl)methylamino]pyrimidine-5-carboxamide
CID 109249542
2-[benzyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)pyrimidine-5-carboxamide
CID 109256762

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-(pyridin-4-ylmethylamino)pyrimidine-5-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-(pyridin-4-ylmethylamino)pyrimidine-5-carboxamide (CID 109259247) is N-(1,1-dioxothiolan-3-yl)-2-(pyridin-4-ylmethylamino)pyrimidine-5-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2-(pyridin-4-ylmethylamino)pyrimidine-5-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2-(pyridin-4-ylmethylamino)pyrimidine-5-carboxamide is O=C(NC1CCS(=O)(=O)C1)c1cnc(NCc2ccncc2)nc1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2-(pyridin-4-ylmethylamino)pyrimidine-5-carboxamide?
The InChIKey is YJOYZIDHGHJBTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O3S/c21-14(20-13-3-6-24(22,23)10-13)12-8-18-15(19-9-12)17-7-11-1-4-16-5-2-11/h1-2,4-5,8-9,13H,3,6-7,10H2,(H,20,21)(H,17,18,19).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-2-(pyridin-4-ylmethylamino)pyrimidine-5-carboxamide?
N-(1,1-dioxothiolan-3-yl)-2-(pyridin-4-ylmethylamino)pyrimidine-5-carboxamide has a molecular weight of 347.40 g/mol, XLogP of 0.40, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-2-(pyridin-4-ylmethylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 109259247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).