N-[2-(dimethylamino)ethyl]-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide

C13H21N5O3S — CID 109301260

IUPACN-[2-(dimethylamino)ethyl]-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide
SMILESCN(C)CCNC(=O)c1ccnc(NC2CCS(=O)(=O)C2)n1
InChIInChI=1S/C13H21N5O3S/c1-18(2)7-6-14-12(19)11-3-5-15-13(17-11)16-10-4-8-22(20,21)9-10/h3,5,10H,4,6-9H2,1-2H3,(H,14,19)(H,15,16,17)
InChIKeyXHOUNGPKLXMJIA-UHFFFAOYSA-N
MW327.41 g/mol
LogP-0.63
Rot. Bonds6

About N-[2-(dimethylamino)ethyl]-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide

N-[2-(dimethylamino)ethyl]-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide (PubChem CID 109301260) has the molecular formula C13H21N5O3S and a molecular weight of 327.41 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide
PubChem CID109301260
Molecular FormulaC13H21N5O3S
Molecular Weight327.41 g/mol
Exact Mass327.14
IUPAC NameN-[2-(dimethylamino)ethyl]-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide
SMILESCN(C)CCNC(=O)c1ccnc(NC2CCS(=O)(=O)C2)n1
InChIInChI=1S/C13H21N5O3S/c1-18(2)7-6-14-12(19)11-3-5-15-13(17-11)16-10-4-8-22(20,21)9-10/h3,5,10H,4,6-9H2,1-2H3,(H,14,19)(H,15,16,17)
InChIKeyXHOUNGPKLXMJIA-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

2-(cycloheptylamino)-N-(1,1-dioxothiolan-3-yl)pyrimidine-4-carboxamide
CID 109309208
N-benzyl-2-[(1,1-dioxothiolan-3-yl)amino]-N-methylpyrimidine-4-carboxamide
CID 109305128
2-N-[2-(dimethylamino)ethyl]-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine
CID 112887148
2-[(1,1-dioxothiolan-3-yl)amino]-N-(2,4,6-trimethylphenyl)pyrimidine-4-carboxamide
CID 109309149
N-(2-tert-butylphenyl)-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide
CID 109309152
2-N-[3-(dimethylamino)propyl]-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine
CID 112887759
2-N-[3-(dimethylamino)propyl]-4-N-(1,1-dioxothiolan-3-yl)pyridine-2,4-dicarboxamide
CID 109084031
N-(2,3-dimethylphenyl)-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide
CID 109309142
N-[2-(dimethylamino)ethyl]-2-(2-methoxyethylamino)pyrimidine-4-carboxamide
CID 109299605
[2-[(1,1-dioxothiolan-3-yl)amino]pyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 109302550
N-(2-chloro-4,6-dimethylphenyl)-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide
CID 109309164
methyl 2-[[2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carbonyl]amino]benzoate
CID 109309182

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide (CID 109301260) is N-[2-(dimethylamino)ethyl]-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide is CN(C)CCNC(=O)c1ccnc(NC2CCS(=O)(=O)C2)n1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide?
The InChIKey is XHOUNGPKLXMJIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O3S/c1-18(2)7-6-14-12(19)11-3-5-15-13(17-11)16-10-4-8-22(20,21)9-10/h3,5,10H,4,6-9H2,1-2H3,(H,14,19)(H,15,16,17).
What are the key properties of N-[2-(dimethylamino)ethyl]-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide?
N-[2-(dimethylamino)ethyl]-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-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 N-[2-(dimethylamino)ethyl]-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide is sourced from PubChem (CID 109301260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).