N-(1,1-dioxothiolan-3-yl)-2-(2-phenylethylamino)pyrimidine-5-carboxamide

C17H20N4O3S — CID 109259509

IUPACN-(1,1-dioxothiolan-3-yl)-2-(2-phenylethylamino)pyrimidine-5-carboxamide
SMILESO=C(NC1CCS(=O)(=O)C1)c1cnc(NCCc2ccccc2)nc1
InChIInChI=1S/C17H20N4O3S/c22-16(21-15-7-9-25(23,24)12-15)14-10-19-17(20-11-14)18-8-6-13-4-2-1-3-5-13/h1-5,10-11,15H,6-9,12H2,(H,21,22)(H,18,19,20)
InChIKeyKQUABVXAEMPSAQ-UHFFFAOYSA-N
MW360.44 g/mol
LogP1.05
Rot. Bonds6

About N-(1,1-dioxothiolan-3-yl)-2-(2-phenylethylamino)pyrimidine-5-carboxamide

N-(1,1-dioxothiolan-3-yl)-2-(2-phenylethylamino)pyrimidine-5-carboxamide (PubChem CID 109259509) has the molecular formula C17H20N4O3S and a molecular weight of 360.44 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2-(2-phenylethylamino)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2-(2-phenylethylamino)pyrimidine-5-carboxamide
PubChem CID109259509
Molecular FormulaC17H20N4O3S
Molecular Weight360.44 g/mol
Exact Mass360.13
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2-(2-phenylethylamino)pyrimidine-5-carboxamide
SMILESO=C(NC1CCS(=O)(=O)C1)c1cnc(NCCc2ccccc2)nc1
InChIInChI=1S/C17H20N4O3S/c22-16(21-15-7-9-25(23,24)12-15)14-10-19-17(20-11-14)18-8-6-13-4-2-1-3-5-13/h1-5,10-11,15H,6-9,12H2,(H,21,22)(H,18,19,20)
InChIKeyKQUABVXAEMPSAQ-UHFFFAOYSA-N
XLogP1.05
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-2-(pyridin-4-ylmethylamino)pyrimidine-5-carboxamide
CID 109259247
2-[2-(dimethylamino)ethylamino]-N-(1,1-dioxothiolan-3-yl)pyrimidine-5-carboxamide
CID 109252887
2-[benzyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)pyrimidine-5-carboxamide
CID 109256762
3-N-(1,1-dioxothiolan-3-yl)-1-N-(2-phenylethyl)benzene-1,3-dicarboxamide
CID 109055261
N-(2-phenylethyl)-2-(2-phenylethylamino)pyrimidine-5-carboxamide
CID 109259381
2-(cyclopropylamino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-5-carboxamide
CID 109247501
N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 40634625
2-[2-(4-chlorophenyl)ethylamino]-N-cyclopropylpyrimidine-5-carboxamide
CID 109247312
2-[(1,1-dioxothiolan-3-yl)amino]-N-[2-(4-fluorophenyl)ethyl]pyrimidine-5-carboxamide
CID 109260020
2-(2-phenylethylamino)-N-propylpyrimidine-5-carboxamide
CID 109246506
1-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]pyrazole-4-carboxamide
CID 27710840
2-[2-(3-chlorophenyl)ethylamino]-N-cyclopropylpyrimidine-5-carboxamide
CID 109247342

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-(2-phenylethylamino)pyrimidine-5-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-(2-phenylethylamino)pyrimidine-5-carboxamide (CID 109259509) is N-(1,1-dioxothiolan-3-yl)-2-(2-phenylethylamino)pyrimidine-5-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2-(2-phenylethylamino)pyrimidine-5-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2-(2-phenylethylamino)pyrimidine-5-carboxamide is O=C(NC1CCS(=O)(=O)C1)c1cnc(NCCc2ccccc2)nc1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2-(2-phenylethylamino)pyrimidine-5-carboxamide?
The InChIKey is KQUABVXAEMPSAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3S/c22-16(21-15-7-9-25(23,24)12-15)14-10-19-17(20-11-14)18-8-6-13-4-2-1-3-5-13/h1-5,10-11,15H,6-9,12H2,(H,21,22)(H,18,19,20).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-2-(2-phenylethylamino)pyrimidine-5-carboxamide?
N-(1,1-dioxothiolan-3-yl)-2-(2-phenylethylamino)pyrimidine-5-carboxamide has a molecular weight of 360.44 g/mol, XLogP of 1.05, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-2-(2-phenylethylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 109259509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).