N-(1,1-dioxothiolan-3-yl)-N-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-2-amine

C17H23N7O2S — CID 112896174

IUPACN-(1,1-dioxothiolan-3-yl)-N-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-2-amine
SMILESCN(c1nccc(N2CCN(c3ncccn3)CC2)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H23N7O2S/c1-22(14-4-12-27(25,26)13-14)17-20-7-3-15(21-17)23-8-10-24(11-9-23)16-18-5-2-6-19-16/h2-3,5-7,14H,4,8-13H2,1H3
InChIKeyVDVDKXYNDGPESR-UHFFFAOYSA-N
MW389.49 g/mol
LogP0.22
Rot. Bonds4

About N-(1,1-dioxothiolan-3-yl)-N-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-2-amine

N-(1,1-dioxothiolan-3-yl)-N-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-2-amine (PubChem CID 112896174) has the molecular formula C17H23N7O2S and a molecular weight of 389.49 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-2-amine
PubChem CID112896174
Molecular FormulaC17H23N7O2S
Molecular Weight389.49 g/mol
Exact Mass389.16
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-2-amine
SMILESCN(c1nccc(N2CCN(c3ncccn3)CC2)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H23N7O2S/c1-22(14-4-12-27(25,26)13-14)17-20-7-3-15(21-17)23-8-10-24(11-9-23)16-18-5-2-6-19-16/h2-3,5-7,14H,4,8-13H2,1H3
InChIKeyVDVDKXYNDGPESR-UHFFFAOYSA-N
XLogP0.22
TPSA95.42 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.49
LogP ≤ 50.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidin-2-amine
CID 112896169
4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidin-2-amine
CID 112894202
N-(1,1-dioxothiolan-3-yl)-4-(2-ethylpiperidin-1-yl)-N-methylpyrimidin-2-amine
CID 112896184
2-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-N-methyl-4-N-phenylpyrimidine-2,4-diamine
CID 112896192
1-[4-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112914842
N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 108989785
4-N-butan-2-yl-2-N-(1,1-dioxothiolan-3-yl)-2-N-methylpyrimidine-2,4-diamine
CID 112883515
4-[[2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidin-4-yl]amino]benzoic acid
CID 113193805
4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(1,1-dioxothiolan-3-yl)-N-ethylpyrimidin-2-amine
CID 112894211
N-cyclopentyl-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-4-carboxamide
CID 109298075
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-piperidin-1-ylpyrimidine-4-carboxamide
CID 109298262
2-N-(1,1-dioxothiolan-3-yl)-2-N-methylpyridine-2,3-diamine
CID 43648521

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-2-amine?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-2-amine (CID 112896174) is N-(1,1-dioxothiolan-3-yl)-N-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-2-amine.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-2-amine?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-2-amine is CN(c1nccc(N2CCN(c3ncccn3)CC2)n1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-2-amine?
The InChIKey is VDVDKXYNDGPESR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N7O2S/c1-22(14-4-12-27(25,26)13-14)17-20-7-3-15(21-17)23-8-10-24(11-9-23)16-18-5-2-6-19-16/h2-3,5-7,14H,4,8-13H2,1H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-2-amine?
N-(1,1-dioxothiolan-3-yl)-N-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-2-amine has a molecular weight of 389.49 g/mol, XLogP of 0.22, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-2-amine is sourced from PubChem (CID 112896174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).