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

C25H30Cl2N6O3 — CID 146364630

IUPAC6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2,5-dimethylpyrimidin-4-one
SMILESCc1c(N2CCC3(CC2)CO[C@@H](C)[C@H]3N)nc(C)n(-c2ccc(Oc3ccn(C)n3)c(Cl)c2Cl)c1=O
InChIInChI=1S/C25H30Cl2N6O3/c1-14-23(32-11-8-25(9-12-32)13-35-15(2)22(25)28)29-16(3)33(24(14)34)17-5-6-18(21(27)20(17)26)36-19-7-10-31(4)30-19/h5-7,10,15,22H,8-9,11-13,28H2,1-4H3/t15-,22+/m0/s1
InChIKeyIJMLGRJLGUDSJZ-OYHNWAKOSA-N
MW533.46 g/mol
LogP4.01
Rot. Bonds4

About 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-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-(1-methylpyrazol-3-yl)oxyphenyl]-2,5-dimethylpyrimidin-4-one (PubChem CID 146364630) has the molecular formula C25H30Cl2N6O3 and a molecular weight of 533.46 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-(1-methylpyrazol-3-yl)oxyphenyl]-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-(1-methylpyrazol-3-yl)oxyphenyl]-2,5-dimethylpyrimidin-4-one
PubChem CID146364630
Molecular FormulaC25H30Cl2N6O3
Molecular Weight533.46 g/mol
Exact Mass532.18
IUPAC Name6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2,5-dimethylpyrimidin-4-one
SMILESCc1c(N2CCC3(CC2)CO[C@@H](C)[C@H]3N)nc(C)n(-c2ccc(Oc3ccn(C)n3)c(Cl)c2Cl)c1=O
InChIInChI=1S/C25H30Cl2N6O3/c1-14-23(32-11-8-25(9-12-32)13-35-15(2)22(25)28)29-16(3)33(24(14)34)17-5-6-18(21(27)20(17)26)36-19-7-10-31(4)30-19/h5-7,10,15,22H,8-9,11-13,28H2,1-4H3/t15-,22+/m0/s1
InChIKeyIJMLGRJLGUDSJZ-OYHNWAKOSA-N
XLogP4.01
TPSA100.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.46
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-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-(1-methylpyrazol-3-yl)oxyphenyl]-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-(1-methylpyrazol-3-yl)oxyphenyl]-2,5-dimethylpyrimidin-4-one (CID 146364630) is 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-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-(1-methylpyrazol-3-yl)oxyphenyl]-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-(1-methylpyrazol-3-yl)oxyphenyl]-2,5-dimethylpyrimidin-4-one is Cc1c(N2CCC3(CC2)CO[C@@H](C)[C@H]3N)nc(C)n(-c2ccc(Oc3ccn(C)n3)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-(1-methylpyrazol-3-yl)oxyphenyl]-2,5-dimethylpyrimidin-4-one?
The InChIKey is IJMLGRJLGUDSJZ-OYHNWAKOSA-N. The full InChI is InChI=1S/C25H30Cl2N6O3/c1-14-23(32-11-8-25(9-12-32)13-35-15(2)22(25)28)29-16(3)33(24(14)34)17-5-6-18(21(27)20(17)26)36-19-7-10-31(4)30-19/h5-7,10,15,22H,8-9,11-13,28H2,1-4H3/t15-,22+/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-(1-methylpyrazol-3-yl)oxyphenyl]-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-(1-methylpyrazol-3-yl)oxyphenyl]-2,5-dimethylpyrimidin-4-one has a molecular weight of 533.46 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 9 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-(1-methylpyrazol-3-yl)oxyphenyl]-2,5-dimethylpyrimidin-4-one is sourced from PubChem (CID 146364630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).