4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidin-2-amine

C16H24N4O4S — CID 112896169

IUPAC4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidin-2-amine
SMILESCN(c1nccc(N2CCC3(CC2)OCCO3)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H24N4O4S/c1-19(13-3-11-25(21,22)12-13)15-17-6-2-14(18-15)20-7-4-16(5-8-20)23-9-10-24-16/h2,6,13H,3-5,7-12H2,1H3
InChIKeyHWRFQFUBLFZGLS-UHFFFAOYSA-N
MW368.46 g/mol
LogP0.44
Rot. Bonds3

About 4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidin-2-amine

4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidin-2-amine (PubChem CID 112896169) has the molecular formula C16H24N4O4S and a molecular weight of 368.46 g/mol. Its IUPAC name is 4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidin-2-amine.

Molecular Properties

Compound Name4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidin-2-amine
PubChem CID112896169
Molecular FormulaC16H24N4O4S
Molecular Weight368.46 g/mol
Exact Mass368.15
IUPAC Name4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidin-2-amine
SMILESCN(c1nccc(N2CCC3(CC2)OCCO3)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H24N4O4S/c1-19(13-3-11-25(21,22)12-13)15-17-6-2-14(18-15)20-7-4-16(5-8-20)23-9-10-24-16/h2,6,13H,3-5,7-12H2,1H3
InChIKeyHWRFQFUBLFZGLS-UHFFFAOYSA-N
XLogP0.44
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 50.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-N-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-2-amine
CID 112896174
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
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazin-3-yl]methanone
CID 109122924
N-cyclopentyl-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-4-carboxamide
CID 109298075
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-methyl-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide
CID 108989379
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
N-(4-acetylphenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-4-carboxamide
CID 109309337
3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-(1,1-dioxothiolan-3-yl)-N,2,2-trimethyl-3-oxopropanamide
CID 108964719

Frequently Asked Questions

What is the IUPAC name of 4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidin-2-amine?
The IUPAC name of 4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidin-2-amine (CID 112896169) is 4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidin-2-amine.
What is the SMILES notation for 4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidin-2-amine?
The canonical SMILES for 4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidin-2-amine is CN(c1nccc(N2CCC3(CC2)OCCO3)n1)C1CCS(=O)(=O)C1.
What is the InChIKey of 4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidin-2-amine?
The InChIKey is HWRFQFUBLFZGLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O4S/c1-19(13-3-11-25(21,22)12-13)15-17-6-2-14(18-15)20-7-4-16(5-8-20)23-9-10-24-16/h2,6,13H,3-5,7-12H2,1H3.
What are the key properties of 4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidin-2-amine?
4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidin-2-amine has a molecular weight of 368.46 g/mol, XLogP of 0.44, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidin-2-amine is sourced from PubChem (CID 112896169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).