6-(benzylamino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpyrimidine-4-carboxamide

C18H22N4O3S — CID 109346498

IUPAC6-(benzylamino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpyrimidine-4-carboxamide
SMILESCCN(C(=O)c1cc(NCc2ccccc2)ncn1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H22N4O3S/c1-2-22(15-8-9-26(24,25)12-15)18(23)16-10-17(21-13-20-16)19-11-14-6-4-3-5-7-14/h3-7,10,13,15H,2,8-9,11-12H2,1H3,(H,19,20,21)
InChIKeyHXFKALGKMDCMNL-UHFFFAOYSA-N
MW374.47 g/mol
LogP1.74
Rot. Bonds6

About 6-(benzylamino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpyrimidine-4-carboxamide

6-(benzylamino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpyrimidine-4-carboxamide (PubChem CID 109346498) has the molecular formula C18H22N4O3S and a molecular weight of 374.47 g/mol. Its IUPAC name is 6-(benzylamino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-(benzylamino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpyrimidine-4-carboxamide
PubChem CID109346498
Molecular FormulaC18H22N4O3S
Molecular Weight374.47 g/mol
Exact Mass374.14
IUPAC Name6-(benzylamino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpyrimidine-4-carboxamide
SMILESCCN(C(=O)c1cc(NCc2ccccc2)ncn1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H22N4O3S/c1-2-22(15-8-9-26(24,25)12-15)18(23)16-10-17(21-13-20-16)19-11-14-6-4-3-5-7-14/h3-7,10,13,15H,2,8-9,11-12H2,1H3,(H,19,20,21)
InChIKeyHXFKALGKMDCMNL-UHFFFAOYSA-N
XLogP1.74
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-N-ethyl-6-(pyridin-4-ylmethylamino)pyrimidine-4-carboxamide
CID 109350151
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-(benzylamino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide
CID 109346488
6-(4-cyanoanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpyrimidine-4-carboxamide
CID 109352716
N-benzyl-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide
CID 108945230
3-benzyl-1-[(3R)-1,1-dioxothiolan-3-yl]-1-ethylthiourea
CID 8770076
N-(1,1-dioxothiolan-3-yl)-N-ethyl-5-[(2-methylphenyl)methylamino]pyrazine-2-carboxamide
CID 109280117
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(pyridin-4-ylmethylamino)pyrimidine-5-carboxamide
CID 109259257
N-(1,1-dioxothiolan-3-yl)-N-ethyl-6-[(2-methylphenyl)methylamino]pyridazine-3-carboxamide
CID 109118020
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[(4-methylphenyl)methylamino]pyrimidine-4-carboxamide
CID 109304471
6-(2,3-dihydroindol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-ethylpyrimidine-4-carboxamide
CID 109352694

Frequently Asked Questions

What is the IUPAC name of 6-(benzylamino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpyrimidine-4-carboxamide?
The IUPAC name of 6-(benzylamino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpyrimidine-4-carboxamide (CID 109346498) is 6-(benzylamino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpyrimidine-4-carboxamide.
What is the SMILES notation for 6-(benzylamino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpyrimidine-4-carboxamide?
The canonical SMILES for 6-(benzylamino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpyrimidine-4-carboxamide is CCN(C(=O)c1cc(NCc2ccccc2)ncn1)C1CCS(=O)(=O)C1.
What is the InChIKey of 6-(benzylamino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpyrimidine-4-carboxamide?
The InChIKey is HXFKALGKMDCMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3S/c1-2-22(15-8-9-26(24,25)12-15)18(23)16-10-17(21-13-20-16)19-11-14-6-4-3-5-7-14/h3-7,10,13,15H,2,8-9,11-12H2,1H3,(H,19,20,21).
What are the key properties of 6-(benzylamino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpyrimidine-4-carboxamide?
6-(benzylamino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpyrimidine-4-carboxamide has a molecular weight of 374.47 g/mol, XLogP of 1.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzylamino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpyrimidine-4-carboxamide is sourced from PubChem (CID 109346498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).