5-bromo-N-[(5R,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]pyrimidin-2-amine

C12H16BrN3OS — CID 97235132

IUPAC5-bromo-N-[(5R,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]pyrimidin-2-amine
SMILESBrc1cnc(N[C@H]2CCO[C@@]3(CCSC3)C2)nc1
InChIInChI=1S/C12H16BrN3OS/c13-9-6-14-11(15-7-9)16-10-1-3-17-12(5-10)2-4-18-8-12/h6-7,10H,1-5,8H2,(H,14,15,16)/t10-,12-/m0/s1
InChIKeySFIYVVJNBSFXLQ-JQWIXIFHSA-N
MW330.25 g/mol
LogP2.71
Rot. Bonds2

About 5-bromo-N-[(5R,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]pyrimidin-2-amine

5-bromo-N-[(5R,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]pyrimidin-2-amine (PubChem CID 97235132) has the molecular formula C12H16BrN3OS and a molecular weight of 330.25 g/mol. Its IUPAC name is 5-bromo-N-[(5R,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-bromo-N-[(5R,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]pyrimidin-2-amine
PubChem CID97235132
Molecular FormulaC12H16BrN3OS
Molecular Weight330.25 g/mol
Exact Mass329.02
IUPAC Name5-bromo-N-[(5R,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]pyrimidin-2-amine
SMILESBrc1cnc(N[C@H]2CCO[C@@]3(CCSC3)C2)nc1
InChIInChI=1S/C12H16BrN3OS/c13-9-6-14-11(15-7-9)16-10-1-3-17-12(5-10)2-4-18-8-12/h6-7,10H,1-5,8H2,(H,14,15,16)/t10-,12-/m0/s1
InChIKeySFIYVVJNBSFXLQ-JQWIXIFHSA-N
XLogP2.71
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.25
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-bromo-N-[(5R,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]pyrimidin-2-amine with MolForge

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Related Compounds

N-(4-bromophenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79897787
N-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pyrazin-2-amine
CID 75482481
N-(2-bromo-6-fluorophenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 107599402
N-(4-bromo-2-ethylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 81293067
5-bromo-6-methyl-N-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pyridin-2-amine
CID 133451315
N-(4-iodophenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79897657
N-(3-methylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79897455
N-(6-oxa-2-thiaspiro[4.5]decan-9-yl)thieno[2,3-d]pyrimidin-4-amine
CID 71847247
N-(4-bromo-2,6-dimethylphenyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine
CID 79902156
N-(2,4-difluorophenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79898248
N-(2,4-dibromophenyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine
CID 79894936
N-cyclohexyl-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79898216

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(5R,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]pyrimidin-2-amine?
The IUPAC name of 5-bromo-N-[(5R,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]pyrimidin-2-amine (CID 97235132) is 5-bromo-N-[(5R,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]pyrimidin-2-amine.
What is the SMILES notation for 5-bromo-N-[(5R,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]pyrimidin-2-amine?
The canonical SMILES for 5-bromo-N-[(5R,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]pyrimidin-2-amine is Brc1cnc(N[C@H]2CCO[C@@]3(CCSC3)C2)nc1.
What is the InChIKey of 5-bromo-N-[(5R,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]pyrimidin-2-amine?
The InChIKey is SFIYVVJNBSFXLQ-JQWIXIFHSA-N. The full InChI is InChI=1S/C12H16BrN3OS/c13-9-6-14-11(15-7-9)16-10-1-3-17-12(5-10)2-4-18-8-12/h6-7,10H,1-5,8H2,(H,14,15,16)/t10-,12-/m0/s1.
What are the key properties of 5-bromo-N-[(5R,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]pyrimidin-2-amine?
5-bromo-N-[(5R,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]pyrimidin-2-amine has a molecular weight of 330.25 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(5R,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]pyrimidin-2-amine is sourced from PubChem (CID 97235132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).