2-[2-(dimethylamino)ethylamino]-N-(1,1-dioxothiolan-3-yl)pyrimidine-5-carboxamide

C13H21N5O3S — CID 109252887

IUPAC2-[2-(dimethylamino)ethylamino]-N-(1,1-dioxothiolan-3-yl)pyrimidine-5-carboxamide
SMILESCN(C)CCNc1ncc(C(=O)NC2CCS(=O)(=O)C2)cn1
InChIInChI=1S/C13H21N5O3S/c1-18(2)5-4-14-13-15-7-10(8-16-13)12(19)17-11-3-6-22(20,21)9-11/h7-8,11H,3-6,9H2,1-2H3,(H,17,19)(H,14,15,16)
InChIKeyGCDRDJMTXZJGJW-UHFFFAOYSA-N
MW327.41 g/mol
LogP-0.63
Rot. Bonds6

About 2-[2-(dimethylamino)ethylamino]-N-(1,1-dioxothiolan-3-yl)pyrimidine-5-carboxamide

2-[2-(dimethylamino)ethylamino]-N-(1,1-dioxothiolan-3-yl)pyrimidine-5-carboxamide (PubChem CID 109252887) has the molecular formula C13H21N5O3S and a molecular weight of 327.41 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethylamino]-N-(1,1-dioxothiolan-3-yl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethylamino]-N-(1,1-dioxothiolan-3-yl)pyrimidine-5-carboxamide
PubChem CID109252887
Molecular FormulaC13H21N5O3S
Molecular Weight327.41 g/mol
Exact Mass327.14
IUPAC Name2-[2-(dimethylamino)ethylamino]-N-(1,1-dioxothiolan-3-yl)pyrimidine-5-carboxamide
SMILESCN(C)CCNc1ncc(C(=O)NC2CCS(=O)(=O)C2)cn1
InChIInChI=1S/C13H21N5O3S/c1-18(2)5-4-14-13-15-7-10(8-16-13)12(19)17-11-3-6-22(20,21)9-11/h7-8,11H,3-6,9H2,1-2H3,(H,17,19)(H,14,15,16)
InChIKeyGCDRDJMTXZJGJW-UHFFFAOYSA-N
XLogP-0.63
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 5-0.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-cyclopentyl-2-[2-(dimethylamino)ethylamino]pyrimidine-5-carboxamide
CID 109249531
N-(1,1-dioxothiolan-3-yl)-2-(2-phenylethylamino)pyrimidine-5-carboxamide
CID 109259509
3-N-[2-(dimethylamino)ethyl]-5-N-(1,1-dioxothiolan-3-yl)pyridine-3,5-dicarboxamide
CID 109104054
2-(cyclopropylamino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-5-carboxamide
CID 109247501
N-(1,1-dioxothiolan-3-yl)-2-(pyridin-4-ylmethylamino)pyrimidine-5-carboxamide
CID 109259247
2-[3-(dimethylamino)propylamino]-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidine-5-carboxamide
CID 109253510
6-[2-(dimethylamino)ethylamino]-N-(1,1-dioxothiolan-3-yl)-2-methylpyrimidine-4-carboxamide
CID 109366020
2-[benzyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)pyrimidine-5-carboxamide
CID 109256762
2-[2-(dimethylamino)ethylamino]-N-[3-(dimethylamino)propyl]pyrimidine-5-carboxamide
CID 109252856
2-N-[3-(dimethylamino)propyl]-4-N-(1,1-dioxothiolan-3-yl)pyridine-2,4-dicarboxamide
CID 109084031
2-N-[2-(dimethylamino)ethyl]-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine
CID 112887148
3-N-[2-(dimethylamino)ethyl]-5-N-(1,1-dioxothiolan-3-yl)-1,2,4-triazine-3,5-diamine
CID 112944923

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethylamino]-N-(1,1-dioxothiolan-3-yl)pyrimidine-5-carboxamide?
The IUPAC name of 2-[2-(dimethylamino)ethylamino]-N-(1,1-dioxothiolan-3-yl)pyrimidine-5-carboxamide (CID 109252887) is 2-[2-(dimethylamino)ethylamino]-N-(1,1-dioxothiolan-3-yl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[2-(dimethylamino)ethylamino]-N-(1,1-dioxothiolan-3-yl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[2-(dimethylamino)ethylamino]-N-(1,1-dioxothiolan-3-yl)pyrimidine-5-carboxamide is CN(C)CCNc1ncc(C(=O)NC2CCS(=O)(=O)C2)cn1.
What is the InChIKey of 2-[2-(dimethylamino)ethylamino]-N-(1,1-dioxothiolan-3-yl)pyrimidine-5-carboxamide?
The InChIKey is GCDRDJMTXZJGJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O3S/c1-18(2)5-4-14-13-15-7-10(8-16-13)12(19)17-11-3-6-22(20,21)9-11/h7-8,11H,3-6,9H2,1-2H3,(H,17,19)(H,14,15,16).
What are the key properties of 2-[2-(dimethylamino)ethylamino]-N-(1,1-dioxothiolan-3-yl)pyrimidine-5-carboxamide?
2-[2-(dimethylamino)ethylamino]-N-(1,1-dioxothiolan-3-yl)pyrimidine-5-carboxamide has a molecular weight of 327.41 g/mol, XLogP of -0.63, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethylamino]-N-(1,1-dioxothiolan-3-yl)pyrimidine-5-carboxamide is sourced from PubChem (CID 109252887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).