(3S)-8-[(5-methyl-1H-imidazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine

C17H24N6O — CID 97490555

IUPAC(3S)-8-[(5-methyl-1H-imidazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine
SMILESCc1[nH]cnc1CN1CCC2(CC1)C[C@H](Nc1ncccn1)CO2
InChIInChI=1S/C17H24N6O/c1-13-15(21-12-20-13)10-23-7-3-17(4-8-23)9-14(11-24-17)22-16-18-5-2-6-19-16/h2,5-6,12,14H,3-4,7-11H2,1H3,(H,20,21)(H,18,19,22)/t14-/m0/s1
InChIKeyXTWZGPXNTUDTHM-AWEZNQCLSA-N
MW328.42 g/mol
LogP1.74
Rot. Bonds4

About (3S)-8-[(5-methyl-1H-imidazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine

(3S)-8-[(5-methyl-1H-imidazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine (PubChem CID 97490555) has the molecular formula C17H24N6O and a molecular weight of 328.42 g/mol. Its IUPAC name is (3S)-8-[(5-methyl-1H-imidazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine.

Molecular Properties

Compound Name(3S)-8-[(5-methyl-1H-imidazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine
PubChem CID97490555
Molecular FormulaC17H24N6O
Molecular Weight328.42 g/mol
Exact Mass328.20
IUPAC Name(3S)-8-[(5-methyl-1H-imidazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine
SMILESCc1[nH]cnc1CN1CCC2(CC1)C[C@H](Nc1ncccn1)CO2
InChIInChI=1S/C17H24N6O/c1-13-15(21-12-20-13)10-23-7-3-17(4-8-23)9-14(11-24-17)22-16-18-5-2-6-19-16/h2,5-6,12,14H,3-4,7-11H2,1H3,(H,20,21)(H,18,19,22)/t14-/m0/s1
InChIKeyXTWZGPXNTUDTHM-AWEZNQCLSA-N
XLogP1.74
TPSA78.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

8-[(3,5-dimethylphenyl)methyl]-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine
CID 118743774
(3R)-8-(furan-3-ylmethyl)-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine
CID 97488249
8-[[4-(dimethylamino)phenyl]methyl]-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine
CID 131657932
8-[(5-methyl-1H-imidazol-4-yl)methyl]-3-phenylmethoxy-1-oxa-8-azaspiro[4.5]decane
CID 134074924
(3S)-8-propylsulfonyl-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine
CID 97488342
(3S,5R)-N-pyrimidin-2-yl-7-(1,3-thiazol-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 97371091
N-pyrimidin-2-yl-7-(1,3-thiazol-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 131651708
(3S,5S)-N-pyrimidin-2-yl-7-(1,3-thiazol-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 97371093
(3R,5R)-7-[(1-methylpyrazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 98777995
(3S,5R)-7-(furan-2-ylmethyl)-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 97486289
(3R,5S)-N-pyrimidin-2-yl-7-(thiophen-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 98778004
(4R)-9-[(2-methyl-1H-imidazol-5-yl)methyl]-N-pyrimidin-2-yl-1-oxa-9-azaspiro[5.5]undecan-4-amine
CID 98897479

Frequently Asked Questions

What is the IUPAC name of (3S)-8-[(5-methyl-1H-imidazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine?
The IUPAC name of (3S)-8-[(5-methyl-1H-imidazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine (CID 97490555) is (3S)-8-[(5-methyl-1H-imidazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine.
What is the SMILES notation for (3S)-8-[(5-methyl-1H-imidazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine?
The canonical SMILES for (3S)-8-[(5-methyl-1H-imidazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine is Cc1[nH]cnc1CN1CCC2(CC1)C[C@H](Nc1ncccn1)CO2.
What is the InChIKey of (3S)-8-[(5-methyl-1H-imidazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine?
The InChIKey is XTWZGPXNTUDTHM-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H24N6O/c1-13-15(21-12-20-13)10-23-7-3-17(4-8-23)9-14(11-24-17)22-16-18-5-2-6-19-16/h2,5-6,12,14H,3-4,7-11H2,1H3,(H,20,21)(H,18,19,22)/t14-/m0/s1.
What are the key properties of (3S)-8-[(5-methyl-1H-imidazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine?
(3S)-8-[(5-methyl-1H-imidazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine has a molecular weight of 328.42 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-8-[(5-methyl-1H-imidazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine is sourced from PubChem (CID 97490555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).