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

C18H22N4O4S — CID 109308551

IUPACN-(1,1-dioxothiolan-3-yl)-2-[2-(2-methoxyphenyl)ethylamino]pyrimidine-4-carboxamide
SMILESCOc1ccccc1CCNc1nccc(C(=O)NC2CCS(=O)(=O)C2)n1
InChIInChI=1S/C18H22N4O4S/c1-26-16-5-3-2-4-13(16)6-9-19-18-20-10-7-15(22-18)17(23)21-14-8-11-27(24,25)12-14/h2-5,7,10,14H,6,8-9,11-12H2,1H3,(H,21,23)(H,19,20,22)
InChIKeyKNFKSODLBYLENY-UHFFFAOYSA-N
MW390.47 g/mol
LogP1.06
Rot. Bonds7

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

N-(1,1-dioxothiolan-3-yl)-2-[2-(2-methoxyphenyl)ethylamino]pyrimidine-4-carboxamide (PubChem CID 109308551) has the molecular formula C18H22N4O4S and a molecular weight of 390.47 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2-[2-(2-methoxyphenyl)ethylamino]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2-[2-(2-methoxyphenyl)ethylamino]pyrimidine-4-carboxamide
PubChem CID109308551
Molecular FormulaC18H22N4O4S
Molecular Weight390.47 g/mol
Exact Mass390.14
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2-[2-(2-methoxyphenyl)ethylamino]pyrimidine-4-carboxamide
SMILESCOc1ccccc1CCNc1nccc(C(=O)NC2CCS(=O)(=O)C2)n1
InChIInChI=1S/C18H22N4O4S/c1-26-16-5-3-2-4-13(16)6-9-19-18-20-10-7-15(22-18)17(23)21-14-8-11-27(24,25)12-14/h2-5,7,10,14H,6,8-9,11-12H2,1H3,(H,21,23)(H,19,20,22)
InChIKeyKNFKSODLBYLENY-UHFFFAOYSA-N
XLogP1.06
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-2-[2-(2-methoxyphenyl)ethylamino]pyridine-4-carboxamide
CID 109172781
N-(1,1-dioxothiolan-3-yl)-4-[(2-methoxyphenyl)methylamino]pyridine-2-carboxamide
CID 109212055
1-[(3S)-1,1-dioxothiolan-3-yl]-3-[2-(2-methoxyphenyl)ethyl]urea
CID 94017520
N-(1,1-dioxothiolan-3-yl)-2-(pyridin-4-ylmethylamino)pyrimidine-4-carboxamide
CID 109307464
N-(1,1-dioxothiolan-3-yl)-N'-[2-(2-methoxyphenyl)ethyl]-2,2-dimethylpropanediamide
CID 108964259
2-[2-(2-methoxyphenyl)ethylamino]-N-(2-methylpropyl)pyrimidine-4-carboxamide
CID 109296927
N-(2-ethylphenyl)-2-[2-(2-methoxyphenyl)ethylamino]pyrimidine-4-carboxamide
CID 109308577
4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112895021
N-(4-chlorophenyl)-2-[2-(2-methoxyphenyl)ethylamino]pyrimidine-4-carboxamide
CID 109308588
2-[2-(2-methoxyphenyl)ethylamino]-N-(pyridin-2-ylmethyl)pyrimidine-4-carboxamide
CID 109307030
2-[2-(2-methoxyphenyl)ethylamino]-N-(1-phenylethyl)pyrimidine-4-carboxamide
CID 109304859
2-(cycloheptylamino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide
CID 109309208

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[2-(2-methoxyphenyl)ethylamino]pyrimidine-4-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[2-(2-methoxyphenyl)ethylamino]pyrimidine-4-carboxamide (CID 109308551) is N-(1,1-dioxothiolan-3-yl)-2-[2-(2-methoxyphenyl)ethylamino]pyrimidine-4-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2-[2-(2-methoxyphenyl)ethylamino]pyrimidine-4-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2-[2-(2-methoxyphenyl)ethylamino]pyrimidine-4-carboxamide is COc1ccccc1CCNc1nccc(C(=O)NC2CCS(=O)(=O)C2)n1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2-[2-(2-methoxyphenyl)ethylamino]pyrimidine-4-carboxamide?
The InChIKey is KNFKSODLBYLENY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4S/c1-26-16-5-3-2-4-13(16)6-9-19-18-20-10-7-15(22-18)17(23)21-14-8-11-27(24,25)12-14/h2-5,7,10,14H,6,8-9,11-12H2,1H3,(H,21,23)(H,19,20,22).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-2-[2-(2-methoxyphenyl)ethylamino]pyrimidine-4-carboxamide?
N-(1,1-dioxothiolan-3-yl)-2-[2-(2-methoxyphenyl)ethylamino]pyrimidine-4-carboxamide has a molecular weight of 390.47 g/mol, XLogP of 1.06, 7 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-[2-(2-methoxyphenyl)ethylamino]pyrimidine-4-carboxamide is sourced from PubChem (CID 109308551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).