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

C23H26Cl2N6O3 — CID 146364669

IUPAC6-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2-methylpyrimidin-4-one
SMILESCc1nc(N2CCC3(CC2)COC[C@H]3N)cc(=O)n1-c1ccc(Oc2ccn(C)n2)c(Cl)c1Cl
InChIInChI=1S/C23H26Cl2N6O3/c1-14-27-18(30-9-6-23(7-10-30)13-33-12-17(23)26)11-20(32)31(14)15-3-4-16(22(25)21(15)24)34-19-5-8-29(2)28-19/h3-5,8,11,17H,6-7,9-10,12-13,26H2,1-2H3/t17-/m1/s1
InChIKeySLVLYJRJSKRLEE-QGZVFWFLSA-N
MW505.41 g/mol
LogP3.32
Rot. Bonds4

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

6-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2-methylpyrimidin-4-one (PubChem CID 146364669) has the molecular formula C23H26Cl2N6O3 and a molecular weight of 505.41 g/mol. Its IUPAC name is 6-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name6-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2-methylpyrimidin-4-one
PubChem CID146364669
Molecular FormulaC23H26Cl2N6O3
Molecular Weight505.41 g/mol
Exact Mass504.14
IUPAC Name6-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2-methylpyrimidin-4-one
SMILESCc1nc(N2CCC3(CC2)COC[C@H]3N)cc(=O)n1-c1ccc(Oc2ccn(C)n2)c(Cl)c1Cl
InChIInChI=1S/C23H26Cl2N6O3/c1-14-27-18(30-9-6-23(7-10-30)13-33-12-17(23)26)11-20(32)31(14)15-3-4-16(22(25)21(15)24)34-19-5-8-29(2)28-19/h3-5,8,11,17H,6-7,9-10,12-13,26H2,1-2H3/t17-/m1/s1
InChIKeySLVLYJRJSKRLEE-QGZVFWFLSA-N
XLogP3.32
TPSA100.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.41
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 6-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2-methylpyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2-methylpyrimidin-4-one?
The IUPAC name of 6-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2-methylpyrimidin-4-one (CID 146364669) is 6-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2-methylpyrimidin-4-one.
What is the SMILES notation for 6-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2-methylpyrimidin-4-one?
The canonical SMILES for 6-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2-methylpyrimidin-4-one is Cc1nc(N2CCC3(CC2)COC[C@H]3N)cc(=O)n1-c1ccc(Oc2ccn(C)n2)c(Cl)c1Cl.
What is the InChIKey of 6-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2-methylpyrimidin-4-one?
The InChIKey is SLVLYJRJSKRLEE-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H26Cl2N6O3/c1-14-27-18(30-9-6-23(7-10-30)13-33-12-17(23)26)11-20(32)31(14)15-3-4-16(22(25)21(15)24)34-19-5-8-29(2)28-19/h3-5,8,11,17H,6-7,9-10,12-13,26H2,1-2H3/t17-/m1/s1.
What are the key properties of 6-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2-methylpyrimidin-4-one?
6-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2-methylpyrimidin-4-one has a molecular weight of 505.41 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2-methylpyrimidin-4-one is sourced from PubChem (CID 146364669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).