1-[6-[3-(2-aminopyrimidin-4-yl)-5-chlorophenyl]-4-oxa-7-azaspiro[2.5]octan-7-yl]prop-2-en-1-one

C19H19ClN4O2 — CID 171499253

IUPAC1-[6-[3-(2-aminopyrimidin-4-yl)-5-chlorophenyl]-4-oxa-7-azaspiro[2.5]octan-7-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC2(CC2)OCC1c1cc(Cl)cc(-c2ccnc(N)n2)c1
InChIInChI=1S/C19H19ClN4O2/c1-2-17(25)24-11-19(4-5-19)26-10-16(24)13-7-12(8-14(20)9-13)15-3-6-22-18(21)23-15/h2-3,6-9,16H,1,4-5,10-11H2,(H2,21,22,23)
InChIKeyVSERSSRNPZGIIL-UHFFFAOYSA-N
MW370.84 g/mol
LogP3.00
Rot. Bonds3

About 1-[6-[3-(2-aminopyrimidin-4-yl)-5-chlorophenyl]-4-oxa-7-azaspiro[2.5]octan-7-yl]prop-2-en-1-one

1-[6-[3-(2-aminopyrimidin-4-yl)-5-chlorophenyl]-4-oxa-7-azaspiro[2.5]octan-7-yl]prop-2-en-1-one (PubChem CID 171499253) has the molecular formula C19H19ClN4O2 and a molecular weight of 370.84 g/mol. Its IUPAC name is 1-[6-[3-(2-aminopyrimidin-4-yl)-5-chlorophenyl]-4-oxa-7-azaspiro[2.5]octan-7-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[6-[3-(2-aminopyrimidin-4-yl)-5-chlorophenyl]-4-oxa-7-azaspiro[2.5]octan-7-yl]prop-2-en-1-one
PubChem CID171499253
Molecular FormulaC19H19ClN4O2
Molecular Weight370.84 g/mol
Exact Mass370.12
IUPAC Name1-[6-[3-(2-aminopyrimidin-4-yl)-5-chlorophenyl]-4-oxa-7-azaspiro[2.5]octan-7-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC2(CC2)OCC1c1cc(Cl)cc(-c2ccnc(N)n2)c1
InChIInChI=1S/C19H19ClN4O2/c1-2-17(25)24-11-19(4-5-19)26-10-16(24)13-7-12(8-14(20)9-13)15-3-6-22-18(21)23-15/h2-3,6-9,16H,1,4-5,10-11H2,(H2,21,22,23)
InChIKeyVSERSSRNPZGIIL-UHFFFAOYSA-N
XLogP3.00
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.84
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[5-(2,6-dichloro-4-pyridinyl)-2,2-dimethylmorpholin-4-yl]prop-2-en-1-one
CID 171499540
1-[(3R)-3-[3-(5-amino-6-methoxypyrazin-2-yl)-5-chlorophenyl]morpholin-4-yl]prop-2-en-1-one
CID 171499495
1-[3-[3-(4-aminopyrimidin-2-yl)-5-chlorophenyl]-1-oxo-1,4-thiazinan-4-yl]prop-2-en-1-one
CID 171499587
1-[(3R)-3-[3-chloro-5-(6-methoxypyrimidin-4-yl)phenyl]morpholin-4-yl]prop-2-en-1-one
CID 171499419
1-[(3R)-3-[3-chloro-5-(4-fluorophenyl)phenyl]morpholin-4-yl]prop-2-en-1-one
CID 177307092
1-[(3R)-3-[3-chloro-5-(1-cyclopropylpyrazol-4-yl)phenyl]morpholin-4-yl]prop-2-en-1-one
CID 171499185
1-[(3R)-3-[3-chloro-5-(2-methyltetrazol-5-yl)phenyl]morpholin-4-yl]prop-2-en-1-one
CID 171499358
1-(8-methyl-6-oxa-9-azaspiro[4.5]decan-9-yl)prop-2-en-1-one
CID 139021131
N-[3-chloro-5-(4-prop-2-enoylmorpholin-3-yl)phenyl]pyrimidine-2-carboxamide
CID 178016320
1-[(2R)-4-acetyl-2-[3-(5-amino-1,4-dihydropyrimidin-2-yl)-5-chlorophenyl]piperazin-1-yl]prop-2-en-1-one
CID 171499265
1-[(3R,5S)-3-(2-chloro-4-pyridinyl)-5-(difluoromethyl)morpholin-4-yl]prop-2-en-1-one
CID 177307163
1-[(2R)-4-acetyl-2-[3-chloro-5-(oxan-4-yl)phenyl]piperazin-1-yl]prop-2-en-1-one
CID 171499258

Frequently Asked Questions

What is the IUPAC name of 1-[6-[3-(2-aminopyrimidin-4-yl)-5-chlorophenyl]-4-oxa-7-azaspiro[2.5]octan-7-yl]prop-2-en-1-one?
The IUPAC name of 1-[6-[3-(2-aminopyrimidin-4-yl)-5-chlorophenyl]-4-oxa-7-azaspiro[2.5]octan-7-yl]prop-2-en-1-one (CID 171499253) is 1-[6-[3-(2-aminopyrimidin-4-yl)-5-chlorophenyl]-4-oxa-7-azaspiro[2.5]octan-7-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[6-[3-(2-aminopyrimidin-4-yl)-5-chlorophenyl]-4-oxa-7-azaspiro[2.5]octan-7-yl]prop-2-en-1-one?
The canonical SMILES for 1-[6-[3-(2-aminopyrimidin-4-yl)-5-chlorophenyl]-4-oxa-7-azaspiro[2.5]octan-7-yl]prop-2-en-1-one is C=CC(=O)N1CC2(CC2)OCC1c1cc(Cl)cc(-c2ccnc(N)n2)c1.
What is the InChIKey of 1-[6-[3-(2-aminopyrimidin-4-yl)-5-chlorophenyl]-4-oxa-7-azaspiro[2.5]octan-7-yl]prop-2-en-1-one?
The InChIKey is VSERSSRNPZGIIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O2/c1-2-17(25)24-11-19(4-5-19)26-10-16(24)13-7-12(8-14(20)9-13)15-3-6-22-18(21)23-15/h2-3,6-9,16H,1,4-5,10-11H2,(H2,21,22,23).
What are the key properties of 1-[6-[3-(2-aminopyrimidin-4-yl)-5-chlorophenyl]-4-oxa-7-azaspiro[2.5]octan-7-yl]prop-2-en-1-one?
1-[6-[3-(2-aminopyrimidin-4-yl)-5-chlorophenyl]-4-oxa-7-azaspiro[2.5]octan-7-yl]prop-2-en-1-one has a molecular weight of 370.84 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[3-(2-aminopyrimidin-4-yl)-5-chlorophenyl]-4-oxa-7-azaspiro[2.5]octan-7-yl]prop-2-en-1-one is sourced from PubChem (CID 171499253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).