N-[(1,1-dioxothiolan-3-yl)-pyrimidin-5-ylmethyl]ethanamine

C11H17N3O2S — CID 115336884

IUPACN-[(1,1-dioxothiolan-3-yl)-pyrimidin-5-ylmethyl]ethanamine
SMILESCCNC(c1cncnc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H17N3O2S/c1-2-14-11(10-5-12-8-13-6-10)9-3-4-17(15,16)7-9/h5-6,8-9,11,14H,2-4,7H2,1H3
InChIKeyKDPDHSAWBTZMHT-UHFFFAOYSA-N
MW255.34 g/mol
LogP0.56
Rot. Bonds4

About N-[(1,1-dioxothiolan-3-yl)-pyrimidin-5-ylmethyl]ethanamine

N-[(1,1-dioxothiolan-3-yl)-pyrimidin-5-ylmethyl]ethanamine (PubChem CID 115336884) has the molecular formula C11H17N3O2S and a molecular weight of 255.34 g/mol. Its IUPAC name is N-[(1,1-dioxothiolan-3-yl)-pyrimidin-5-ylmethyl]ethanamine.

Molecular Properties

Compound NameN-[(1,1-dioxothiolan-3-yl)-pyrimidin-5-ylmethyl]ethanamine
PubChem CID115336884
Molecular FormulaC11H17N3O2S
Molecular Weight255.34 g/mol
Exact Mass255.10
IUPAC NameN-[(1,1-dioxothiolan-3-yl)-pyrimidin-5-ylmethyl]ethanamine
SMILESCCNC(c1cncnc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H17N3O2S/c1-2-14-11(10-5-12-8-13-6-10)9-3-4-17(15,16)7-9/h5-6,8-9,11,14H,2-4,7H2,1H3
InChIKeyKDPDHSAWBTZMHT-UHFFFAOYSA-N
XLogP0.56
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,1-dioxothiolan-3-yl)-N-methyl-1-pyrimidin-5-ylmethanamine
CID 115336731
N-[(1,1-dioxothiolan-3-yl)-thiophen-3-ylmethyl]ethanamine
CID 115336829
N-[(1,1-dioxothiolan-3-yl)-(3-ethylimidazol-4-yl)methyl]ethanamine
CID 66134636
N-[3-bicyclo[3.1.0]hexanyl(pyrimidin-5-yl)methyl]ethanamine
CID 115827057
N-[(1,1-dioxothiolan-3-yl)-(2,3,5,6-tetramethylphenyl)methyl]ethanamine
CID 64905159
N-[(3-bromo-4-chlorophenyl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine
CID 83230319
N-[(3,5-dimethylcyclohexyl)-pyrimidin-5-ylmethyl]ethanamine
CID 102923487
N-[(1,1-dioxothiolan-3-yl)-thiophen-2-ylmethyl]ethanamine
CID 64904958
N-[(2-cyclopropylphenyl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine
CID 79978095
N-[oxan-3-yl(pyrimidin-5-yl)methyl]ethanamine
CID 65332037
N-[(2,3-difluoro-4-methylphenyl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine
CID 107513726
N-[(5-bromothiophen-2-yl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine
CID 64905985

Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothiolan-3-yl)-pyrimidin-5-ylmethyl]ethanamine?
The IUPAC name of N-[(1,1-dioxothiolan-3-yl)-pyrimidin-5-ylmethyl]ethanamine (CID 115336884) is N-[(1,1-dioxothiolan-3-yl)-pyrimidin-5-ylmethyl]ethanamine.
What is the SMILES notation for N-[(1,1-dioxothiolan-3-yl)-pyrimidin-5-ylmethyl]ethanamine?
The canonical SMILES for N-[(1,1-dioxothiolan-3-yl)-pyrimidin-5-ylmethyl]ethanamine is CCNC(c1cncnc1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-[(1,1-dioxothiolan-3-yl)-pyrimidin-5-ylmethyl]ethanamine?
The InChIKey is KDPDHSAWBTZMHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2S/c1-2-14-11(10-5-12-8-13-6-10)9-3-4-17(15,16)7-9/h5-6,8-9,11,14H,2-4,7H2,1H3.
What are the key properties of N-[(1,1-dioxothiolan-3-yl)-pyrimidin-5-ylmethyl]ethanamine?
N-[(1,1-dioxothiolan-3-yl)-pyrimidin-5-ylmethyl]ethanamine has a molecular weight of 255.34 g/mol, XLogP of 0.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dioxothiolan-3-yl)-pyrimidin-5-ylmethyl]ethanamine is sourced from PubChem (CID 115336884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).