9-(6-chloropyridine-2-carbonyl)-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

C18H18ClN5O3 — CID 131696796

IUPAC9-(6-chloropyridine-2-carbonyl)-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESO=C(c1cccc(Cl)n1)N1CCC2(CC1)CN(c1cncnc1)C(=O)CO2
InChIInChI=1S/C18H18ClN5O3/c19-15-3-1-2-14(22-15)17(26)23-6-4-18(5-7-23)11-24(16(25)10-27-18)13-8-20-12-21-9-13/h1-3,8-9,12H,4-7,10-11H2
InChIKeyKKEUIHRLTBBAKN-UHFFFAOYSA-N
MW387.83 g/mol
LogP1.56
Rot. Bonds2

About 9-(6-chloropyridine-2-carbonyl)-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

9-(6-chloropyridine-2-carbonyl)-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (PubChem CID 131696796) has the molecular formula C18H18ClN5O3 and a molecular weight of 387.83 g/mol. Its IUPAC name is 9-(6-chloropyridine-2-carbonyl)-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name9-(6-chloropyridine-2-carbonyl)-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
PubChem CID131696796
Molecular FormulaC18H18ClN5O3
Molecular Weight387.83 g/mol
Exact Mass387.11
IUPAC Name9-(6-chloropyridine-2-carbonyl)-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESO=C(c1cccc(Cl)n1)N1CCC2(CC1)CN(c1cncnc1)C(=O)CO2
InChIInChI=1S/C18H18ClN5O3/c19-15-3-1-2-14(22-15)17(26)23-6-4-18(5-7-23)11-24(16(25)10-27-18)13-8-20-12-21-9-13/h1-3,8-9,12H,4-7,10-11H2
InChIKeyKKEUIHRLTBBAKN-UHFFFAOYSA-N
XLogP1.56
TPSA88.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.83
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

9-(5-methyl-1,2-oxazole-4-carbonyl)-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 97451098
9-(4-methylthiophene-2-carbonyl)-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 131696947
7-(6-chloropyridine-2-carbonyl)-2-(1-methylpyrazol-4-yl)-2,7-diazaspiro[4.4]nonan-3-one
CID 131690695
9-ethylsulfonyl-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 97396626
9-(pyrazine-2-carbonyl)-4-thiophen-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 97451112
4-(1-methylpyrazol-4-yl)-9-(pyridine-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 97451125
9-(4-fluorobenzoyl)-4-(4-fluorophenyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 155985994
(5S,9S)-7-(6-chloropyridine-2-carbonyl)-9-methyl-2-pyridin-3-yl-2,7-diazaspiro[4.4]nonan-1-one
CID 131689971
4-(4-fluorophenyl)-9-(5-methylpyridine-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 155999182
8-(2-cyclopropylacetyl)-4-pyrimidin-5-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
CID 134077563
4-(3-fluorophenyl)-9-(4-methylbenzoyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 155985951
9-(3-methoxybenzoyl)-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 155986041

Frequently Asked Questions

What is the IUPAC name of 9-(6-chloropyridine-2-carbonyl)-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 9-(6-chloropyridine-2-carbonyl)-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (CID 131696796) is 9-(6-chloropyridine-2-carbonyl)-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 9-(6-chloropyridine-2-carbonyl)-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 9-(6-chloropyridine-2-carbonyl)-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is O=C(c1cccc(Cl)n1)N1CCC2(CC1)CN(c1cncnc1)C(=O)CO2.
What is the InChIKey of 9-(6-chloropyridine-2-carbonyl)-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is KKEUIHRLTBBAKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5O3/c19-15-3-1-2-14(22-15)17(26)23-6-4-18(5-7-23)11-24(16(25)10-27-18)13-8-20-12-21-9-13/h1-3,8-9,12H,4-7,10-11H2.
What are the key properties of 9-(6-chloropyridine-2-carbonyl)-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
9-(6-chloropyridine-2-carbonyl)-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 387.83 g/mol, XLogP of 1.56, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(6-chloropyridine-2-carbonyl)-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 131696796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).