[2-(3-chloroanilino)pyrimidin-5-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone

C18H19ClN4O3 — CID 109261603

IUPAC[2-(3-chloroanilino)pyrimidin-5-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
SMILESO=C(c1cnc(Nc2cccc(Cl)c2)nc1)N1CCC2(CC1)OCCO2
InChIInChI=1S/C18H19ClN4O3/c19-14-2-1-3-15(10-14)22-17-20-11-13(12-21-17)16(24)23-6-4-18(5-7-23)25-8-9-26-18/h1-3,10-12H,4-9H2,(H,20,21,22)
InChIKeyIICGSTGPURYBGM-UHFFFAOYSA-N
MW374.83 g/mol
LogP2.85
Rot. Bonds3

About [2-(3-chloroanilino)pyrimidin-5-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone

[2-(3-chloroanilino)pyrimidin-5-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone (PubChem CID 109261603) has the molecular formula C18H19ClN4O3 and a molecular weight of 374.83 g/mol. Its IUPAC name is [2-(3-chloroanilino)pyrimidin-5-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone.

Molecular Properties

Compound Name[2-(3-chloroanilino)pyrimidin-5-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
PubChem CID109261603
Molecular FormulaC18H19ClN4O3
Molecular Weight374.83 g/mol
Exact Mass374.11
IUPAC Name[2-(3-chloroanilino)pyrimidin-5-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
SMILESO=C(c1cnc(Nc2cccc(Cl)c2)nc1)N1CCC2(CC1)OCCO2
InChIInChI=1S/C18H19ClN4O3/c19-14-2-1-3-15(10-14)22-17-20-11-13(12-21-17)16(24)23-6-4-18(5-7-23)25-8-9-26-18/h1-3,10-12H,4-9H2,(H,20,21,22)
InChIKeyIICGSTGPURYBGM-UHFFFAOYSA-N
XLogP2.85
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.83
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-(3-methoxyanilino)pyrimidin-5-yl]methanone
CID 109261611
1-[4-[2-(3-chloroanilino)pyrimidine-5-carbonyl]piperazin-1-yl]ethanone
CID 109254682
4-[2-(3-chloroanilino)pyrimidine-5-carbonyl]piperazine-1-carbaldehyde
CID 109254388
[2-(2,6-diethylanilino)pyrimidin-5-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 109261596
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-(4-ethylanilino)pyrimidin-5-yl]methanone
CID 109261590
[2-(3-chloroanilino)pyrimidin-5-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 109262201
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-(2-ethylanilino)pyrimidin-5-yl]methanone
CID 109261589
[2-(2,5-dimethylanilino)pyrimidin-5-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 109261584
1-[3-[[5-(morpholine-4-carbonyl)pyrimidin-2-yl]amino]phenyl]ethanone
CID 109252160
[2-(cyclopropylamino)pyrimidin-5-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 109247511
N-(3-chlorophenyl)-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyridine-3-carboxamide
CID 109159992
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-(2-methoxy-5-methylanilino)pyrimidin-5-yl]methanone
CID 109261615

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloroanilino)pyrimidin-5-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone?
The IUPAC name of [2-(3-chloroanilino)pyrimidin-5-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone (CID 109261603) is [2-(3-chloroanilino)pyrimidin-5-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone.
What is the SMILES notation for [2-(3-chloroanilino)pyrimidin-5-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone?
The canonical SMILES for [2-(3-chloroanilino)pyrimidin-5-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone is O=C(c1cnc(Nc2cccc(Cl)c2)nc1)N1CCC2(CC1)OCCO2.
What is the InChIKey of [2-(3-chloroanilino)pyrimidin-5-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone?
The InChIKey is IICGSTGPURYBGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4O3/c19-14-2-1-3-15(10-14)22-17-20-11-13(12-21-17)16(24)23-6-4-18(5-7-23)25-8-9-26-18/h1-3,10-12H,4-9H2,(H,20,21,22).
What are the key properties of [2-(3-chloroanilino)pyrimidin-5-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone?
[2-(3-chloroanilino)pyrimidin-5-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone has a molecular weight of 374.83 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloroanilino)pyrimidin-5-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone is sourced from PubChem (CID 109261603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).