N-[(2-methylpyrimidin-4-yl)methyl]-1-oxa-9-thiaspiro[5.5]undecan-4-amine

C15H23N3OS — CID 79895637

IUPACN-[(2-methylpyrimidin-4-yl)methyl]-1-oxa-9-thiaspiro[5.5]undecan-4-amine
SMILESCc1nccc(CNC2CCOC3(CCSCC3)C2)n1
InChIInChI=1S/C15H23N3OS/c1-12-16-6-2-14(18-12)11-17-13-3-7-19-15(10-13)4-8-20-9-5-15/h2,6,13,17H,3-5,7-11H2,1H3
InChIKeyOZWPFNZOZDMARH-UHFFFAOYSA-N
MW293.44 g/mol
LogP2.32
Rot. Bonds3

About N-[(2-methylpyrimidin-4-yl)methyl]-1-oxa-9-thiaspiro[5.5]undecan-4-amine

N-[(2-methylpyrimidin-4-yl)methyl]-1-oxa-9-thiaspiro[5.5]undecan-4-amine (PubChem CID 79895637) has the molecular formula C15H23N3OS and a molecular weight of 293.44 g/mol. Its IUPAC name is N-[(2-methylpyrimidin-4-yl)methyl]-1-oxa-9-thiaspiro[5.5]undecan-4-amine.

Molecular Properties

Compound NameN-[(2-methylpyrimidin-4-yl)methyl]-1-oxa-9-thiaspiro[5.5]undecan-4-amine
PubChem CID79895637
Molecular FormulaC15H23N3OS
Molecular Weight293.44 g/mol
Exact Mass293.16
IUPAC NameN-[(2-methylpyrimidin-4-yl)methyl]-1-oxa-9-thiaspiro[5.5]undecan-4-amine
SMILESCc1nccc(CNC2CCOC3(CCSCC3)C2)n1
InChIInChI=1S/C15H23N3OS/c1-12-16-6-2-14(18-12)11-17-13-3-7-19-15(10-13)4-8-20-9-5-15/h2,6,13,17H,3-5,7-11H2,1H3
InChIKeyOZWPFNZOZDMARH-UHFFFAOYSA-N
XLogP2.32
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.44
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-oxa-9-thiaspiro[5.5]undecan-4-amine
CID 106372862
N-[(4-fluorophenyl)methyl]-1-oxa-9-thiaspiro[5.5]undecan-4-amine
CID 79898021
N-[(2-methylpyrimidin-4-yl)methyl]cyclohexanamine
CID 60962032
N-[(1-methylpyrazol-3-yl)methyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 81455044
N-[(3-methyl-4-pyridinyl)methyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 114699889
N-[(5-methylpyrazin-2-yl)methyl]-5-oxaspiro[3.5]nonan-8-amine
CID 79903420
N-[(4-bromothiophen-2-yl)methyl]-1-oxa-9-thiaspiro[5.5]undecan-4-amine
CID 79903525
N-[(3-methyl-2-pyridinyl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine
CID 79903039
(5R,9S)-N-(quinolin-8-ylmethyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 97234841
N-(2-phenylethyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine
CID 79897783
N-[(3-methyl-2-pyridinyl)methyl]-5-oxaspiro[3.5]nonan-8-amine
CID 79904113
3-(4-methylphenyl)-N-[(2-methylpyrimidin-4-yl)methyl]cyclobutan-1-amine
CID 61016617

Frequently Asked Questions

What is the IUPAC name of N-[(2-methylpyrimidin-4-yl)methyl]-1-oxa-9-thiaspiro[5.5]undecan-4-amine?
The IUPAC name of N-[(2-methylpyrimidin-4-yl)methyl]-1-oxa-9-thiaspiro[5.5]undecan-4-amine (CID 79895637) is N-[(2-methylpyrimidin-4-yl)methyl]-1-oxa-9-thiaspiro[5.5]undecan-4-amine.
What is the SMILES notation for N-[(2-methylpyrimidin-4-yl)methyl]-1-oxa-9-thiaspiro[5.5]undecan-4-amine?
The canonical SMILES for N-[(2-methylpyrimidin-4-yl)methyl]-1-oxa-9-thiaspiro[5.5]undecan-4-amine is Cc1nccc(CNC2CCOC3(CCSCC3)C2)n1.
What is the InChIKey of N-[(2-methylpyrimidin-4-yl)methyl]-1-oxa-9-thiaspiro[5.5]undecan-4-amine?
The InChIKey is OZWPFNZOZDMARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3OS/c1-12-16-6-2-14(18-12)11-17-13-3-7-19-15(10-13)4-8-20-9-5-15/h2,6,13,17H,3-5,7-11H2,1H3.
What are the key properties of N-[(2-methylpyrimidin-4-yl)methyl]-1-oxa-9-thiaspiro[5.5]undecan-4-amine?
N-[(2-methylpyrimidin-4-yl)methyl]-1-oxa-9-thiaspiro[5.5]undecan-4-amine has a molecular weight of 293.44 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methylpyrimidin-4-yl)methyl]-1-oxa-9-thiaspiro[5.5]undecan-4-amine is sourced from PubChem (CID 79895637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).