3-(2,3-dichloro-4-phenoxyphenyl)-2-methyl-6-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidin-4-one

C26H27Cl2N3O3 — CID 153403393

IUPAC3-(2,3-dichloro-4-phenoxyphenyl)-2-methyl-6-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidin-4-one
SMILESCc1nc(N2CCC3(CC2)CO[C@@H](C)C3)cc(=O)n1-c1ccc(Oc2ccccc2)c(Cl)c1Cl
InChIInChI=1S/C26H27Cl2N3O3/c1-17-15-26(16-33-17)10-12-30(13-11-26)22-14-23(32)31(18(2)29-22)20-8-9-21(25(28)24(20)27)34-19-6-4-3-5-7-19/h3-9,14,17H,10-13,15-16H2,1-2H3/t17-/m0/s1
InChIKeyNUHGEKNKWZDRLV-KRWDZBQOSA-N
MW500.43 g/mol
LogP6.04
Rot. Bonds4

About 3-(2,3-dichloro-4-phenoxyphenyl)-2-methyl-6-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidin-4-one

3-(2,3-dichloro-4-phenoxyphenyl)-2-methyl-6-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidin-4-one (PubChem CID 153403393) has the molecular formula C26H27Cl2N3O3 and a molecular weight of 500.43 g/mol. Its IUPAC name is 3-(2,3-dichloro-4-phenoxyphenyl)-2-methyl-6-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidin-4-one.

Molecular Properties

Compound Name3-(2,3-dichloro-4-phenoxyphenyl)-2-methyl-6-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidin-4-one
PubChem CID153403393
Molecular FormulaC26H27Cl2N3O3
Molecular Weight500.43 g/mol
Exact Mass499.14
IUPAC Name3-(2,3-dichloro-4-phenoxyphenyl)-2-methyl-6-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidin-4-one
SMILESCc1nc(N2CCC3(CC2)CO[C@@H](C)C3)cc(=O)n1-c1ccc(Oc2ccccc2)c(Cl)c1Cl
InChIInChI=1S/C26H27Cl2N3O3/c1-17-15-26(16-33-17)10-12-30(13-11-26)22-14-23(32)31(18(2)29-22)20-8-9-21(25(28)24(20)27)34-19-6-4-3-5-7-19/h3-9,14,17H,10-13,15-16H2,1-2H3/t17-/m0/s1
InChIKeyNUHGEKNKWZDRLV-KRWDZBQOSA-N
XLogP6.04
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.43
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dichloro-4-phenoxyphenyl)-2-methyl-6-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidin-4-one?
The IUPAC name of 3-(2,3-dichloro-4-phenoxyphenyl)-2-methyl-6-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidin-4-one (CID 153403393) is 3-(2,3-dichloro-4-phenoxyphenyl)-2-methyl-6-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidin-4-one.
What is the SMILES notation for 3-(2,3-dichloro-4-phenoxyphenyl)-2-methyl-6-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidin-4-one?
The canonical SMILES for 3-(2,3-dichloro-4-phenoxyphenyl)-2-methyl-6-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidin-4-one is Cc1nc(N2CCC3(CC2)CO[C@@H](C)C3)cc(=O)n1-c1ccc(Oc2ccccc2)c(Cl)c1Cl.
What is the InChIKey of 3-(2,3-dichloro-4-phenoxyphenyl)-2-methyl-6-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidin-4-one?
The InChIKey is NUHGEKNKWZDRLV-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H27Cl2N3O3/c1-17-15-26(16-33-17)10-12-30(13-11-26)22-14-23(32)31(18(2)29-22)20-8-9-21(25(28)24(20)27)34-19-6-4-3-5-7-19/h3-9,14,17H,10-13,15-16H2,1-2H3/t17-/m0/s1.
What are the key properties of 3-(2,3-dichloro-4-phenoxyphenyl)-2-methyl-6-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidin-4-one?
3-(2,3-dichloro-4-phenoxyphenyl)-2-methyl-6-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidin-4-one has a molecular weight of 500.43 g/mol, XLogP of 6.04, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dichloro-4-phenoxyphenyl)-2-methyl-6-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidin-4-one is sourced from PubChem (CID 153403393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).