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

C23H25Cl2N5O3 — CID 146372625

IUPAC3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2-methyl-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-one
SMILESCc1nc(N2CCC3(CCOC3)CC2)cc(=O)n1-c1ccc(Oc2ccn(C)n2)c(Cl)c1Cl
InChIInChI=1S/C23H25Cl2N5O3/c1-15-26-18(29-10-6-23(7-11-29)8-12-32-14-23)13-20(31)30(15)16-3-4-17(22(25)21(16)24)33-19-5-9-28(2)27-19/h3-5,9,13H,6-8,10-12,14H2,1-2H3
InChIKeyZCSPBHKVDSBCLP-UHFFFAOYSA-N
MW490.39 g/mol
LogP4.38
Rot. Bonds4

About 3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2-methyl-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-one

3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2-methyl-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-one (PubChem CID 146372625) has the molecular formula C23H25Cl2N5O3 and a molecular weight of 490.39 g/mol. Its IUPAC name is 3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2-methyl-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-one.

Molecular Properties

Compound Name3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2-methyl-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-one
PubChem CID146372625
Molecular FormulaC23H25Cl2N5O3
Molecular Weight490.39 g/mol
Exact Mass489.13
IUPAC Name3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2-methyl-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-one
SMILESCc1nc(N2CCC3(CCOC3)CC2)cc(=O)n1-c1ccc(Oc2ccn(C)n2)c(Cl)c1Cl
InChIInChI=1S/C23H25Cl2N5O3/c1-15-26-18(29-10-6-23(7-11-29)8-12-32-14-23)13-20(31)30(15)16-3-4-17(22(25)21(16)24)33-19-5-9-28(2)27-19/h3-5,9,13H,6-8,10-12,14H2,1-2H3
InChIKeyZCSPBHKVDSBCLP-UHFFFAOYSA-N
XLogP4.38
TPSA74.41 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.39
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2-methyl-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-one?
The IUPAC name of 3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2-methyl-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-one (CID 146372625) is 3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2-methyl-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-one.
What is the SMILES notation for 3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2-methyl-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-one?
The canonical SMILES for 3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2-methyl-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-one is Cc1nc(N2CCC3(CCOC3)CC2)cc(=O)n1-c1ccc(Oc2ccn(C)n2)c(Cl)c1Cl.
What is the InChIKey of 3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2-methyl-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-one?
The InChIKey is ZCSPBHKVDSBCLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2N5O3/c1-15-26-18(29-10-6-23(7-11-29)8-12-32-14-23)13-20(31)30(15)16-3-4-17(22(25)21(16)24)33-19-5-9-28(2)27-19/h3-5,9,13H,6-8,10-12,14H2,1-2H3.
What are the key properties of 3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2-methyl-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-one?
3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2-methyl-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-one has a molecular weight of 490.39 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2-methyl-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-one is sourced from PubChem (CID 146372625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).