2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(2,3-dichlorophenyl)-6-methylpyrimidine-4-carboxamide

C21H25Cl2N5O2 — CID 155089575

IUPAC2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(2,3-dichlorophenyl)-6-methylpyrimidine-4-carboxamide
SMILESCc1nc(N2CCC3(CC2)CO[C@@H](C)[C@H]3N)nc(C(N)=O)c1-c1cccc(Cl)c1Cl
InChIInChI=1S/C21H25Cl2N5O2/c1-11-15(13-4-3-5-14(22)16(13)23)17(19(25)29)27-20(26-11)28-8-6-21(7-9-28)10-30-12(2)18(21)24/h3-5,12,18H,6-10,24H2,1-2H3,(H2,25,29)/t12-,18+/m0/s1
InChIKeySCCZIRSIZZLTSR-KPZWWZAWSA-N
MW450.37 g/mol
LogP3.19
Rot. Bonds3

About 2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(2,3-dichlorophenyl)-6-methylpyrimidine-4-carboxamide

2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(2,3-dichlorophenyl)-6-methylpyrimidine-4-carboxamide (PubChem CID 155089575) has the molecular formula C21H25Cl2N5O2 and a molecular weight of 450.37 g/mol. Its IUPAC name is 2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(2,3-dichlorophenyl)-6-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(2,3-dichlorophenyl)-6-methylpyrimidine-4-carboxamide
PubChem CID155089575
Molecular FormulaC21H25Cl2N5O2
Molecular Weight450.37 g/mol
Exact Mass449.14
IUPAC Name2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(2,3-dichlorophenyl)-6-methylpyrimidine-4-carboxamide
SMILESCc1nc(N2CCC3(CC2)CO[C@@H](C)[C@H]3N)nc(C(N)=O)c1-c1cccc(Cl)c1Cl
InChIInChI=1S/C21H25Cl2N5O2/c1-11-15(13-4-3-5-14(22)16(13)23)17(19(25)29)27-20(26-11)28-8-6-21(7-9-28)10-30-12(2)18(21)24/h3-5,12,18H,6-10,24H2,1-2H3,(H2,25,29)/t12-,18+/m0/s1
InChIKeySCCZIRSIZZLTSR-KPZWWZAWSA-N
XLogP3.19
TPSA107.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.37
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(2,3-dichlorophenyl)-6-methylpyrimidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(2,3-dichlorophenyl)-6-methylpyrimidine-4-carboxamide?
The IUPAC name of 2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(2,3-dichlorophenyl)-6-methylpyrimidine-4-carboxamide (CID 155089575) is 2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(2,3-dichlorophenyl)-6-methylpyrimidine-4-carboxamide.
What is the SMILES notation for 2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(2,3-dichlorophenyl)-6-methylpyrimidine-4-carboxamide?
The canonical SMILES for 2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(2,3-dichlorophenyl)-6-methylpyrimidine-4-carboxamide is Cc1nc(N2CCC3(CC2)CO[C@@H](C)[C@H]3N)nc(C(N)=O)c1-c1cccc(Cl)c1Cl.
What is the InChIKey of 2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(2,3-dichlorophenyl)-6-methylpyrimidine-4-carboxamide?
The InChIKey is SCCZIRSIZZLTSR-KPZWWZAWSA-N. The full InChI is InChI=1S/C21H25Cl2N5O2/c1-11-15(13-4-3-5-14(22)16(13)23)17(19(25)29)27-20(26-11)28-8-6-21(7-9-28)10-30-12(2)18(21)24/h3-5,12,18H,6-10,24H2,1-2H3,(H2,25,29)/t12-,18+/m0/s1.
What are the key properties of 2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(2,3-dichlorophenyl)-6-methylpyrimidine-4-carboxamide?
2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(2,3-dichlorophenyl)-6-methylpyrimidine-4-carboxamide has a molecular weight of 450.37 g/mol, XLogP of 3.19, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(2,3-dichlorophenyl)-6-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 155089575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).