N-(1,1-dioxothiolan-3-yl)-N-ethyl-6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-amine

C17H29N5O2S — CID 112870856

IUPACN-(1,1-dioxothiolan-3-yl)-N-ethyl-6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-amine
SMILESCCN1CCN(c2cc(N(CC)C3CCS(=O)(=O)C3)nc(C)n2)CC1
InChIInChI=1S/C17H29N5O2S/c1-4-20-7-9-21(10-8-20)16-12-17(19-14(3)18-16)22(5-2)15-6-11-25(23,24)13-15/h12,15H,4-11,13H2,1-3H3
InChIKeyWLWYJDGVHQSRGS-UHFFFAOYSA-N
MW367.52 g/mol
LogP0.94
Rot. Bonds5

About N-(1,1-dioxothiolan-3-yl)-N-ethyl-6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-amine

N-(1,1-dioxothiolan-3-yl)-N-ethyl-6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-amine (PubChem CID 112870856) has the molecular formula C17H29N5O2S and a molecular weight of 367.52 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-ethyl-6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-amine.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-ethyl-6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-amine
PubChem CID112870856
Molecular FormulaC17H29N5O2S
Molecular Weight367.52 g/mol
Exact Mass367.20
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-ethyl-6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-amine
SMILESCCN1CCN(c2cc(N(CC)C3CCS(=O)(=O)C3)nc(C)n2)CC1
InChIInChI=1S/C17H29N5O2S/c1-4-20-7-9-21(10-8-20)16-12-17(19-14(3)18-16)22(5-2)15-6-11-25(23,24)13-15/h12,15H,4-11,13H2,1-3H3
InChIKeyWLWYJDGVHQSRGS-UHFFFAOYSA-N
XLogP0.94
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.52
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze N-(1,1-dioxothiolan-3-yl)-N-ethyl-6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-amine with MolForge

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Related Compounds

4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-methyl-6-N-propylpyrimidine-4,6-diamine
CID 112867221
N-(1,1-dioxothiolan-3-yl)-6-(4-ethylpiperazin-1-yl)-N-methylpyrimidin-4-amine
CID 112858053
ethyl 4-[6-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methylpyrimidin-4-yl]piperazine-1-carboxylate
CID 112874583
6-N-cyclohexyl-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-methylpyrimidine-4,6-diamine
CID 112869021
azepan-1-yl-[6-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-methylpyrimidin-4-yl]methanone
CID 109372969
N-(1,1-dioxothiolan-3-yl)-N-ethyl-6-piperidin-1-ylpyrimidin-4-amine
CID 112856051
4-N-(1,1-dioxothiolan-3-yl)-6-N-(4-ethoxyphenyl)-4-N-ethyl-2-methylpyrimidine-4,6-diamine
CID 112875173
6-(4-ethylpiperazin-1-yl)-2-methyl-N,N-dipropylpyrimidin-4-amine
CID 112870879
6-N-(3-chlorophenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-methylpyrimidine-4,6-diamine
CID 112875162
4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-6-N-(furan-2-ylmethyl)-2-methylpyrimidine-4,6-diamine
CID 112871349
6-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(2-methoxyethyl)-2-methylpyrimidine-4-carboxamide
CID 109364851
N-benzyl-6-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-methylpyrimidine-4-carboxamide
CID 109368392

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-ethyl-6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-amine?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-ethyl-6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-amine (CID 112870856) is N-(1,1-dioxothiolan-3-yl)-N-ethyl-6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-amine.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-ethyl-6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-amine?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-ethyl-6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-amine is CCN1CCN(c2cc(N(CC)C3CCS(=O)(=O)C3)nc(C)n2)CC1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-ethyl-6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-amine?
The InChIKey is WLWYJDGVHQSRGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O2S/c1-4-20-7-9-21(10-8-20)16-12-17(19-14(3)18-16)22(5-2)15-6-11-25(23,24)13-15/h12,15H,4-11,13H2,1-3H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-ethyl-6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-amine?
N-(1,1-dioxothiolan-3-yl)-N-ethyl-6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-amine has a molecular weight of 367.52 g/mol, XLogP of 0.94, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N-ethyl-6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-amine is sourced from PubChem (CID 112870856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).