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

C19H24N4O3S — CID 109307875

IUPAC2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(2-phenylethyl)pyrimidine-4-carboxamide
SMILESCCN(c1nccc(C(=O)NCCc2ccccc2)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H24N4O3S/c1-2-23(16-10-13-27(25,26)14-16)19-21-12-9-17(22-19)18(24)20-11-8-15-6-4-3-5-7-15/h3-7,9,12,16H,2,8,10-11,13-14H2,1H3,(H,20,24)
InChIKeyPEOSKADVKMNVEQ-UHFFFAOYSA-N
MW388.49 g/mol
LogP1.46
Rot. Bonds7

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

2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(2-phenylethyl)pyrimidine-4-carboxamide (PubChem CID 109307875) has the molecular formula C19H24N4O3S and a molecular weight of 388.49 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(2-phenylethyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(2-phenylethyl)pyrimidine-4-carboxamide
PubChem CID109307875
Molecular FormulaC19H24N4O3S
Molecular Weight388.49 g/mol
Exact Mass388.16
IUPAC Name2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(2-phenylethyl)pyrimidine-4-carboxamide
SMILESCCN(c1nccc(C(=O)NCCc2ccccc2)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H24N4O3S/c1-2-23(16-10-13-27(25,26)14-16)19-21-12-9-17(22-19)18(24)20-11-8-15-6-4-3-5-7-15/h3-7,9,12,16H,2,8,10-11,13-14H2,1H3,(H,20,24)
InChIKeyPEOSKADVKMNVEQ-UHFFFAOYSA-N
XLogP1.46
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-propylpyrimidine-4-carboxamide
CID 109294980
N-(2-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidine-4-carboxamide
CID 109310104
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[2-(2-fluorophenyl)ethyl]pyrimidine-4-carboxamide
CID 109308290
2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(4-methoxyphenyl)pyrimidine-4-carboxamide
CID 109310101
2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(3-fluorophenyl)pyrimidine-4-carboxamide
CID 109310102
4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-N-(3-phenylpropyl)pyrimidine-2,4-diamine
CID 112897567
N-benzyl-6-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-methylpyrimidine-4-carboxamide
CID 109368392
2-N-(1,1-dioxothiolan-3-yl)-2-N-ethyl-4-N-[2-(2-fluorophenyl)ethyl]pyrimidine-2,4-diamine
CID 112894452
2-N-(1,1-dioxothiolan-3-yl)-2-N-ethyl-4-N-(1-phenylethyl)pyrimidine-2,4-diamine
CID 112890540
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 109310076
6-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(3-phenylpropyl)pyrimidine-4-carboxamide
CID 109351895
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(2-methylpropyl)pyrimidine-4-carboxamide
CID 109296932

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(2-phenylethyl)pyrimidine-4-carboxamide?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(2-phenylethyl)pyrimidine-4-carboxamide (CID 109307875) is 2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(2-phenylethyl)pyrimidine-4-carboxamide.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(2-phenylethyl)pyrimidine-4-carboxamide?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(2-phenylethyl)pyrimidine-4-carboxamide is CCN(c1nccc(C(=O)NCCc2ccccc2)n1)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(2-phenylethyl)pyrimidine-4-carboxamide?
The InChIKey is PEOSKADVKMNVEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3S/c1-2-23(16-10-13-27(25,26)14-16)19-21-12-9-17(22-19)18(24)20-11-8-15-6-4-3-5-7-15/h3-7,9,12,16H,2,8,10-11,13-14H2,1H3,(H,20,24).
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(2-phenylethyl)pyrimidine-4-carboxamide?
2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(2-phenylethyl)pyrimidine-4-carboxamide has a molecular weight of 388.49 g/mol, XLogP of 1.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(2-phenylethyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 109307875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).