(5S)-N-[[(2S)-oxolan-2-yl]methyl]-7-pyrimidin-2-yl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide

C16H21N5O3 — CID 97396182

IUPAC(5S)-N-[[(2S)-oxolan-2-yl]methyl]-7-pyrimidin-2-yl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide
SMILESO=C(NC[C@@H]1CCCO1)C1=NO[C@@]2(CCN(c3ncccn3)C2)C1
InChIInChI=1S/C16H21N5O3/c22-14(19-10-12-3-1-8-23-12)13-9-16(24-20-13)4-7-21(11-16)15-17-5-2-6-18-15/h2,5-6,12H,1,3-4,7-11H2,(H,19,22)/t12-,16-/m0/s1
InChIKeyMCMUZKDXZKADFY-LRDDRELGSA-N
MW331.38 g/mol
LogP0.50
Rot. Bonds4

About (5S)-N-[[(2S)-oxolan-2-yl]methyl]-7-pyrimidin-2-yl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide

(5S)-N-[[(2S)-oxolan-2-yl]methyl]-7-pyrimidin-2-yl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide (PubChem CID 97396182) has the molecular formula C16H21N5O3 and a molecular weight of 331.38 g/mol. Its IUPAC name is (5S)-N-[[(2S)-oxolan-2-yl]methyl]-7-pyrimidin-2-yl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide.

Molecular Properties

Compound Name(5S)-N-[[(2S)-oxolan-2-yl]methyl]-7-pyrimidin-2-yl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide
PubChem CID97396182
Molecular FormulaC16H21N5O3
Molecular Weight331.38 g/mol
Exact Mass331.16
IUPAC Name(5S)-N-[[(2S)-oxolan-2-yl]methyl]-7-pyrimidin-2-yl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide
SMILESO=C(NC[C@@H]1CCCO1)C1=NO[C@@]2(CCN(c3ncccn3)C2)C1
InChIInChI=1S/C16H21N5O3/c22-14(19-10-12-3-1-8-23-12)13-9-16(24-20-13)4-7-21(11-16)15-17-5-2-6-18-15/h2,5-6,12H,1,3-4,7-11H2,(H,19,22)/t12-,16-/m0/s1
InChIKeyMCMUZKDXZKADFY-LRDDRELGSA-N
XLogP0.50
TPSA88.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-Pyrimidin-2-yl-piperidine-3-carboxylic acid (tetrahydro-furan-2-ylmethyl)-amide
CID 648367
N-[(2-pyrimidin-2-yl-6-oxa-2-azaspiro[3.4]octan-7-yl)methyl]cyclobutanecarboxamide
CID 118740714
N-propan-2-yl-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-5-carboxamide
CID 134790177
(5S)-7-(5-fluoropyrimidin-2-yl)-N-(2-pyrrolidin-1-ylethyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide
CID 97491341
(5R)-7-(5-fluoropyrimidin-2-yl)-N-(2-pyrrolidin-1-ylethyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide
CID 97491342
(1-Fluorocyclobutyl)-[3-(pyrimidin-2-ylamino)-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone
CID 131685292
7-(5-fluoropyrimidin-2-yl)-N-(2-pyrrolidin-1-ylethyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide
CID 134079613
(1R,5S,6S)-N-propan-2-yl-3-pyrimidin-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 97514212
Oxan-4-yl-[3-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone
CID 131650582
1-[3-(Pyrimidin-2-ylamino)-1-oxa-8-azaspiro[4.5]decan-8-yl]butan-1-one
CID 134071241
(3R)-N-[[(2R)-oxolan-2-yl]methyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 1452419
(3R)-N-[[(2S)-oxolan-2-yl]methyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 6557830

Frequently Asked Questions

What is the IUPAC name of (5S)-N-[[(2S)-oxolan-2-yl]methyl]-7-pyrimidin-2-yl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide?
The IUPAC name of (5S)-N-[[(2S)-oxolan-2-yl]methyl]-7-pyrimidin-2-yl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide (CID 97396182) is (5S)-N-[[(2S)-oxolan-2-yl]methyl]-7-pyrimidin-2-yl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide.
What is the SMILES notation for (5S)-N-[[(2S)-oxolan-2-yl]methyl]-7-pyrimidin-2-yl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide?
The canonical SMILES for (5S)-N-[[(2S)-oxolan-2-yl]methyl]-7-pyrimidin-2-yl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide is O=C(NC[C@@H]1CCCO1)C1=NO[C@@]2(CCN(c3ncccn3)C2)C1.
What is the InChIKey of (5S)-N-[[(2S)-oxolan-2-yl]methyl]-7-pyrimidin-2-yl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide?
The InChIKey is MCMUZKDXZKADFY-LRDDRELGSA-N. The full InChI is InChI=1S/C16H21N5O3/c22-14(19-10-12-3-1-8-23-12)13-9-16(24-20-13)4-7-21(11-16)15-17-5-2-6-18-15/h2,5-6,12H,1,3-4,7-11H2,(H,19,22)/t12-,16-/m0/s1.
What are the key properties of (5S)-N-[[(2S)-oxolan-2-yl]methyl]-7-pyrimidin-2-yl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide?
(5S)-N-[[(2S)-oxolan-2-yl]methyl]-7-pyrimidin-2-yl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide has a molecular weight of 331.38 g/mol, XLogP of 0.50, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-[[(2S)-oxolan-2-yl]methyl]-7-pyrimidin-2-yl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide is sourced from PubChem (CID 97396182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).