6-[(3S,4S)-4-amino-3-iodo-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2-chloro-3-methylcyclohexa-1,3-dien-1-yl)-2-methylpyrimidin-4-one

C20H26ClIN4O2 — CID 146364437

IUPAC6-[(3S,4S)-4-amino-3-iodo-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2-chloro-3-methylcyclohexa-1,3-dien-1-yl)-2-methylpyrimidin-4-one
SMILESCC1=CCCC(n2c(C)nc(N3CCC4(CC3)CO[C@@H](I)[C@H]4N)cc2=O)=C1Cl
InChIInChI=1S/C20H26ClIN4O2/c1-12-4-3-5-14(17(12)21)26-13(2)24-15(10-16(26)27)25-8-6-20(7-9-25)11-28-19(22)18(20)23/h4,10,18-19H,3,5-9,11,23H2,1-2H3/t18-,19-/m1/s1
InChIKeyCRWSNZSRQYYFRO-RTBURBONSA-N
MW516.81 g/mol
LogP3.40
Rot. Bonds2

About 6-[(3S,4S)-4-amino-3-iodo-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2-chloro-3-methylcyclohexa-1,3-dien-1-yl)-2-methylpyrimidin-4-one

6-[(3S,4S)-4-amino-3-iodo-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2-chloro-3-methylcyclohexa-1,3-dien-1-yl)-2-methylpyrimidin-4-one (PubChem CID 146364437) has the molecular formula C20H26ClIN4O2 and a molecular weight of 516.81 g/mol. Its IUPAC name is 6-[(3S,4S)-4-amino-3-iodo-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2-chloro-3-methylcyclohexa-1,3-dien-1-yl)-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name6-[(3S,4S)-4-amino-3-iodo-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2-chloro-3-methylcyclohexa-1,3-dien-1-yl)-2-methylpyrimidin-4-one
PubChem CID146364437
Molecular FormulaC20H26ClIN4O2
Molecular Weight516.81 g/mol
Exact Mass516.08
IUPAC Name6-[(3S,4S)-4-amino-3-iodo-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2-chloro-3-methylcyclohexa-1,3-dien-1-yl)-2-methylpyrimidin-4-one
SMILESCC1=CCCC(n2c(C)nc(N3CCC4(CC3)CO[C@@H](I)[C@H]4N)cc2=O)=C1Cl
InChIInChI=1S/C20H26ClIN4O2/c1-12-4-3-5-14(17(12)21)26-13(2)24-15(10-16(26)27)25-8-6-20(7-9-25)11-28-19(22)18(20)23/h4,10,18-19H,3,5-9,11,23H2,1-2H3/t18-,19-/m1/s1
InChIKeyCRWSNZSRQYYFRO-RTBURBONSA-N
XLogP3.40
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.81
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(3S,4S)-4-amino-3-iodo-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2-chloro-3-methylcyclohexa-1,3-dien-1-yl)-2-methylpyrimidin-4-one?
The IUPAC name of 6-[(3S,4S)-4-amino-3-iodo-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2-chloro-3-methylcyclohexa-1,3-dien-1-yl)-2-methylpyrimidin-4-one (CID 146364437) is 6-[(3S,4S)-4-amino-3-iodo-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2-chloro-3-methylcyclohexa-1,3-dien-1-yl)-2-methylpyrimidin-4-one.
What is the SMILES notation for 6-[(3S,4S)-4-amino-3-iodo-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2-chloro-3-methylcyclohexa-1,3-dien-1-yl)-2-methylpyrimidin-4-one?
The canonical SMILES for 6-[(3S,4S)-4-amino-3-iodo-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2-chloro-3-methylcyclohexa-1,3-dien-1-yl)-2-methylpyrimidin-4-one is CC1=CCCC(n2c(C)nc(N3CCC4(CC3)CO[C@@H](I)[C@H]4N)cc2=O)=C1Cl.
What is the InChIKey of 6-[(3S,4S)-4-amino-3-iodo-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2-chloro-3-methylcyclohexa-1,3-dien-1-yl)-2-methylpyrimidin-4-one?
The InChIKey is CRWSNZSRQYYFRO-RTBURBONSA-N. The full InChI is InChI=1S/C20H26ClIN4O2/c1-12-4-3-5-14(17(12)21)26-13(2)24-15(10-16(26)27)25-8-6-20(7-9-25)11-28-19(22)18(20)23/h4,10,18-19H,3,5-9,11,23H2,1-2H3/t18-,19-/m1/s1.
What are the key properties of 6-[(3S,4S)-4-amino-3-iodo-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2-chloro-3-methylcyclohexa-1,3-dien-1-yl)-2-methylpyrimidin-4-one?
6-[(3S,4S)-4-amino-3-iodo-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2-chloro-3-methylcyclohexa-1,3-dien-1-yl)-2-methylpyrimidin-4-one has a molecular weight of 516.81 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S,4S)-4-amino-3-iodo-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2-chloro-3-methylcyclohexa-1,3-dien-1-yl)-2-methylpyrimidin-4-one is sourced from PubChem (CID 146364437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).