[2-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone

C17H26N4O3S — CID 109310076

IUPAC[2-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone
SMILESCCN(c1nccc(C(=O)N2CCCC(C)C2)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H26N4O3S/c1-3-21(14-7-10-25(23,24)12-14)17-18-8-6-15(19-17)16(22)20-9-4-5-13(2)11-20/h6,8,13-14H,3-5,7,9-12H2,1-2H3
InChIKeyBYCULNNMDXWJDP-UHFFFAOYSA-N
MW366.49 g/mol
LogP1.36
Rot. Bonds4

About [2-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone

[2-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone (PubChem CID 109310076) has the molecular formula C17H26N4O3S and a molecular weight of 366.49 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone
PubChem CID109310076
Molecular FormulaC17H26N4O3S
Molecular Weight366.49 g/mol
Exact Mass366.17
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone
SMILESCCN(c1nccc(C(=O)N2CCCC(C)C2)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H26N4O3S/c1-3-21(14-7-10-25(23,24)12-14)17-18-8-6-15(19-17)16(22)20-9-4-5-13(2)11-20/h6,8,13-14H,3-5,7,9-12H2,1-2H3
InChIKeyBYCULNNMDXWJDP-UHFFFAOYSA-N
XLogP1.36
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone with MolForge

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Related Compounds

2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-propylpyrimidine-4-carboxamide
CID 109294980
N-(1,1-dioxothiolan-3-yl)-N-ethyl-5-(3-methylpiperidin-1-yl)-1,2,4-triazin-3-amine
CID 112956784
[5-[(1,1-dioxothiolan-3-yl)-methylamino]pyrazin-2-yl]-(3-methylpiperidin-1-yl)methanone
CID 109285397
[6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazin-3-yl]-(3-methylpiperidin-1-yl)methanone
CID 109122933
2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(4-methoxyphenyl)pyrimidine-4-carboxamide
CID 109310101
azepan-1-yl-[6-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-methylpyrimidin-4-yl]methanone
CID 109372969
2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(2-phenylethyl)pyrimidine-4-carboxamide
CID 109307875
4-N-cycloheptyl-2-N-(1,1-dioxothiolan-3-yl)-2-N-ethylpyrimidine-2,4-diamine
CID 112897653
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidin-5-yl]-morpholin-4-ylmethanone
CID 109252077
2-N-(1,1-dioxothiolan-3-yl)-2-N-ethyl-4-N,4-N-dipropylpyrimidine-2,4-diamine
CID 112897660
azepan-1-yl-[6-[(1,1-dioxothiolan-3-yl)-ethylamino]-3-pyridinyl]methanone
CID 109160107
2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(3-fluorophenyl)pyrimidine-4-carboxamide
CID 109310102

Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone (CID 109310076) is [2-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone is CCN(c1nccc(C(=O)N2CCCC(C)C2)n1)C1CCS(=O)(=O)C1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone?
The InChIKey is BYCULNNMDXWJDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O3S/c1-3-21(14-7-10-25(23,24)12-14)17-18-8-6-15(19-17)16(22)20-9-4-5-13(2)11-20/h6,8,13-14H,3-5,7,9-12H2,1-2H3.
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone?
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone has a molecular weight of 366.49 g/mol, XLogP of 1.36, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 109310076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).