[6-(3-chloro-4-isocyanophenoxy)-2-azaspiro[3.3]heptan-2-yl]-pyrimidin-5-ylmethanone

C18H15ClN4O2 — CID 167417704

IUPAC[6-(3-chloro-4-isocyanophenoxy)-2-azaspiro[3.3]heptan-2-yl]-pyrimidin-5-ylmethanone
SMILES[C-]#[N+]c1ccc(OC2CC3(C2)CN(C(=O)c2cncnc2)C3)cc1Cl
InChIInChI=1S/C18H15ClN4O2/c1-20-16-3-2-13(4-15(16)19)25-14-5-18(6-14)9-23(10-18)17(24)12-7-21-11-22-8-12/h2-4,7-8,11,14H,5-6,9-10H2
InChIKeyUHPUUZXVGJGUSW-UHFFFAOYSA-N
MW354.80 g/mol
LogP3.36
Rot. Bonds3

About [6-(3-chloro-4-isocyanophenoxy)-2-azaspiro[3.3]heptan-2-yl]-pyrimidin-5-ylmethanone

[6-(3-chloro-4-isocyanophenoxy)-2-azaspiro[3.3]heptan-2-yl]-pyrimidin-5-ylmethanone (PubChem CID 167417704) has the molecular formula C18H15ClN4O2 and a molecular weight of 354.80 g/mol. Its IUPAC name is [6-(3-chloro-4-isocyanophenoxy)-2-azaspiro[3.3]heptan-2-yl]-pyrimidin-5-ylmethanone.

Molecular Properties

Compound Name[6-(3-chloro-4-isocyanophenoxy)-2-azaspiro[3.3]heptan-2-yl]-pyrimidin-5-ylmethanone
PubChem CID167417704
Molecular FormulaC18H15ClN4O2
Molecular Weight354.80 g/mol
Exact Mass354.09
IUPAC Name[6-(3-chloro-4-isocyanophenoxy)-2-azaspiro[3.3]heptan-2-yl]-pyrimidin-5-ylmethanone
SMILES[C-]#[N+]c1ccc(OC2CC3(C2)CN(C(=O)c2cncnc2)C3)cc1Cl
InChIInChI=1S/C18H15ClN4O2/c1-20-16-3-2-13(4-15(16)19)25-14-5-18(6-14)9-23(10-18)17(24)12-7-21-11-22-8-12/h2-4,7-8,11,14H,5-6,9-10H2
InChIKeyUHPUUZXVGJGUSW-UHFFFAOYSA-N
XLogP3.36
TPSA59.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.80
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

6-(3-chloro-4-isocyanophenoxy)-2-azaspiro[3.3]heptane
CID 167417942
N-[2-(3-chloro-4-isocyanophenoxy)spiro[3.5]nonan-7-yl]-4-methylbenzamide
CID 170513846
(4-methylphenyl) 4-(3-chloro-4-isocyanophenoxy)piperidine-1-carboxylate
CID 170513726
[(3S,4R)-3-(3-chloro-4-isocyanophenoxy)-4-methylpiperidin-1-yl]-(4-methylphenyl)methanone
CID 170513891
N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-2-methylpyrimidine-5-carboxamide
CID 155642446
1-[4-[[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]amino]phenyl]ethanone
CID 170513880
[3-(3-chloro-4-isocyanophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-(4-piperazin-1-ylphenyl)methanone
CID 169022707
N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-2-[(3R)-3-formylpyrrolidin-1-yl]pyrimidine-5-carboxamide
CID 155763643
(4-methoxyphenyl)-[7-(pyrimidin-5-ylmethyl)-6-oxa-2-azaspiro[3.4]octan-2-yl]methanone
CID 127252504
N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-5-(4-oxopiperidin-1-yl)pyrazine-2-carboxamide
CID 167417426
3-chloro-6-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5H-pyrrolo[3,4-b]pyrazin-7-one
CID 167417560
N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-5-(2-piperidin-4-yl-2,7-diazaspiro[3.5]nonan-7-yl)pyrazine-2-carboxamide
CID 167417790

Frequently Asked Questions

What is the IUPAC name of [6-(3-chloro-4-isocyanophenoxy)-2-azaspiro[3.3]heptan-2-yl]-pyrimidin-5-ylmethanone?
The IUPAC name of [6-(3-chloro-4-isocyanophenoxy)-2-azaspiro[3.3]heptan-2-yl]-pyrimidin-5-ylmethanone (CID 167417704) is [6-(3-chloro-4-isocyanophenoxy)-2-azaspiro[3.3]heptan-2-yl]-pyrimidin-5-ylmethanone.
What is the SMILES notation for [6-(3-chloro-4-isocyanophenoxy)-2-azaspiro[3.3]heptan-2-yl]-pyrimidin-5-ylmethanone?
The canonical SMILES for [6-(3-chloro-4-isocyanophenoxy)-2-azaspiro[3.3]heptan-2-yl]-pyrimidin-5-ylmethanone is [C-]#[N+]c1ccc(OC2CC3(C2)CN(C(=O)c2cncnc2)C3)cc1Cl.
What is the InChIKey of [6-(3-chloro-4-isocyanophenoxy)-2-azaspiro[3.3]heptan-2-yl]-pyrimidin-5-ylmethanone?
The InChIKey is UHPUUZXVGJGUSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O2/c1-20-16-3-2-13(4-15(16)19)25-14-5-18(6-14)9-23(10-18)17(24)12-7-21-11-22-8-12/h2-4,7-8,11,14H,5-6,9-10H2.
What are the key properties of [6-(3-chloro-4-isocyanophenoxy)-2-azaspiro[3.3]heptan-2-yl]-pyrimidin-5-ylmethanone?
[6-(3-chloro-4-isocyanophenoxy)-2-azaspiro[3.3]heptan-2-yl]-pyrimidin-5-ylmethanone has a molecular weight of 354.80 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(3-chloro-4-isocyanophenoxy)-2-azaspiro[3.3]heptan-2-yl]-pyrimidin-5-ylmethanone is sourced from PubChem (CID 167417704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).