6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2,3-dichloro-4-(1H-pyrazol-5-yloxy)phenyl]-2,5-dimethylpyrimidin-4-one

C24H28Cl2N6O3 — CID 146364374

IUPAC6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2,3-dichloro-4-(1H-pyrazol-5-yloxy)phenyl]-2,5-dimethylpyrimidin-4-one
SMILESCc1c(N2CCC3(CC2)CO[C@@H](C)[C@H]3N)nc(C)n(-c2ccc(Oc3ccn[nH]3)c(Cl)c2Cl)c1=O
InChIInChI=1S/C24H28Cl2N6O3/c1-13-22(31-10-7-24(8-11-31)12-34-14(2)21(24)27)29-15(3)32(23(13)33)16-4-5-17(20(26)19(16)25)35-18-6-9-28-30-18/h4-6,9,14,21H,7-8,10-12,27H2,1-3H3,(H,28,30)/t14-,21+/m0/s1
InChIKeyTXXNHTSMZGFDPA-LHSJRXKWSA-N
MW519.43 g/mol
LogP4.00
Rot. Bonds4

About 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2,3-dichloro-4-(1H-pyrazol-5-yloxy)phenyl]-2,5-dimethylpyrimidin-4-one

6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2,3-dichloro-4-(1H-pyrazol-5-yloxy)phenyl]-2,5-dimethylpyrimidin-4-one (PubChem CID 146364374) has the molecular formula C24H28Cl2N6O3 and a molecular weight of 519.43 g/mol. Its IUPAC name is 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2,3-dichloro-4-(1H-pyrazol-5-yloxy)phenyl]-2,5-dimethylpyrimidin-4-one.

Molecular Properties

Compound Name6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2,3-dichloro-4-(1H-pyrazol-5-yloxy)phenyl]-2,5-dimethylpyrimidin-4-one
PubChem CID146364374
Molecular FormulaC24H28Cl2N6O3
Molecular Weight519.43 g/mol
Exact Mass518.16
IUPAC Name6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2,3-dichloro-4-(1H-pyrazol-5-yloxy)phenyl]-2,5-dimethylpyrimidin-4-one
SMILESCc1c(N2CCC3(CC2)CO[C@@H](C)[C@H]3N)nc(C)n(-c2ccc(Oc3ccn[nH]3)c(Cl)c2Cl)c1=O
InChIInChI=1S/C24H28Cl2N6O3/c1-13-22(31-10-7-24(8-11-31)12-34-14(2)21(24)27)29-15(3)32(23(13)33)16-4-5-17(20(26)19(16)25)35-18-6-9-28-30-18/h4-6,9,14,21H,7-8,10-12,27H2,1-3H3,(H,28,30)/t14-,21+/m0/s1
InChIKeyTXXNHTSMZGFDPA-LHSJRXKWSA-N
XLogP4.00
TPSA111.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.43
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2,3-dichloro-4-(1H-pyrazol-5-yloxy)phenyl]-2,5-dimethylpyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2,3-dichloro-4-(1H-pyrazol-5-yloxy)phenyl]-2,5-dimethylpyrimidin-4-one?
The IUPAC name of 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2,3-dichloro-4-(1H-pyrazol-5-yloxy)phenyl]-2,5-dimethylpyrimidin-4-one (CID 146364374) is 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2,3-dichloro-4-(1H-pyrazol-5-yloxy)phenyl]-2,5-dimethylpyrimidin-4-one.
What is the SMILES notation for 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2,3-dichloro-4-(1H-pyrazol-5-yloxy)phenyl]-2,5-dimethylpyrimidin-4-one?
The canonical SMILES for 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2,3-dichloro-4-(1H-pyrazol-5-yloxy)phenyl]-2,5-dimethylpyrimidin-4-one is Cc1c(N2CCC3(CC2)CO[C@@H](C)[C@H]3N)nc(C)n(-c2ccc(Oc3ccn[nH]3)c(Cl)c2Cl)c1=O.
What is the InChIKey of 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2,3-dichloro-4-(1H-pyrazol-5-yloxy)phenyl]-2,5-dimethylpyrimidin-4-one?
The InChIKey is TXXNHTSMZGFDPA-LHSJRXKWSA-N. The full InChI is InChI=1S/C24H28Cl2N6O3/c1-13-22(31-10-7-24(8-11-31)12-34-14(2)21(24)27)29-15(3)32(23(13)33)16-4-5-17(20(26)19(16)25)35-18-6-9-28-30-18/h4-6,9,14,21H,7-8,10-12,27H2,1-3H3,(H,28,30)/t14-,21+/m0/s1.
What are the key properties of 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2,3-dichloro-4-(1H-pyrazol-5-yloxy)phenyl]-2,5-dimethylpyrimidin-4-one?
6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2,3-dichloro-4-(1H-pyrazol-5-yloxy)phenyl]-2,5-dimethylpyrimidin-4-one has a molecular weight of 519.43 g/mol, XLogP of 4.00, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2,3-dichloro-4-(1H-pyrazol-5-yloxy)phenyl]-2,5-dimethylpyrimidin-4-one is sourced from PubChem (CID 146364374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).