(3S,4S)-8-[5-(2,3-dichlorophenyl)-6-imino-1-methanimidoyl-4-methylpyrimidin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine

C21H26Cl2N6O — CID 146482796

IUPAC(3S,4S)-8-[5-(2,3-dichlorophenyl)-6-imino-1-methanimidoyl-4-methylpyrimidin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
SMILES[H]/N=c1/c(-c2cccc(Cl)c2Cl)c(C)nc(N2CCC3(CC2)CO[C@@H](C)[C@H]3N)n1/C=N/[H]
InChIInChI=1S/C21H26Cl2N6O/c1-12-16(14-4-3-5-15(22)17(14)23)19(26)29(11-24)20(27-12)28-8-6-21(7-9-28)10-30-13(2)18(21)25/h3-5,11,13,18,24,26H,6-10,25H2,1-2H3/b24-11+,26-19-/t13-,18+/m0/s1
InChIKeyGTTOUPFPAJJBDU-YTCUUUCRSA-N
MW449.39 g/mol
LogP3.43
Rot. Bonds3

About (3S,4S)-8-[5-(2,3-dichlorophenyl)-6-imino-1-methanimidoyl-4-methylpyrimidin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine

(3S,4S)-8-[5-(2,3-dichlorophenyl)-6-imino-1-methanimidoyl-4-methylpyrimidin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine (PubChem CID 146482796) has the molecular formula C21H26Cl2N6O and a molecular weight of 449.39 g/mol. Its IUPAC name is (3S,4S)-8-[5-(2,3-dichlorophenyl)-6-imino-1-methanimidoyl-4-methylpyrimidin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine.

Molecular Properties

Compound Name(3S,4S)-8-[5-(2,3-dichlorophenyl)-6-imino-1-methanimidoyl-4-methylpyrimidin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
PubChem CID146482796
Molecular FormulaC21H26Cl2N6O
Molecular Weight449.39 g/mol
Exact Mass448.15
IUPAC Name(3S,4S)-8-[5-(2,3-dichlorophenyl)-6-imino-1-methanimidoyl-4-methylpyrimidin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
SMILES[H]/N=c1/c(-c2cccc(Cl)c2Cl)c(C)nc(N2CCC3(CC2)CO[C@@H](C)[C@H]3N)n1/C=N/[H]
InChIInChI=1S/C21H26Cl2N6O/c1-12-16(14-4-3-5-15(22)17(14)23)19(26)29(11-24)20(27-12)28-8-6-21(7-9-28)10-30-13(2)18(21)25/h3-5,11,13,18,24,26H,6-10,25H2,1-2H3/b24-11+,26-19-/t13-,18+/m0/s1
InChIKeyGTTOUPFPAJJBDU-YTCUUUCRSA-N
XLogP3.43
TPSA104.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.39
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

6-[(3R,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichlorophenyl)-2,5-dimethylpyrimidin-4-one
CID 162369004
6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichlorophenyl)-2,5-dimethylpyrimidin-4-one
CID 157300798
6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichlorophenyl)-5-methoxy-2-methylpyrimidin-4-one
CID 155184139
8-[8-(2,3-dichlorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 164743800
(3S,4S)-8-[12-(2,3-dichlorophenyl)-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 155433848
(3S,4S)-8-[8-(2,3-dichlorophenoxy)imidazo[1,2-c]pyrimidin-5-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 146467089
(3S,4S)-8-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 155537362
(4R)-8-[5-(2,3-dichlorophenyl)sulfanyl-6-imino-1-methanimidoylpyrimidin-2-yl]-8-azaspiro[4.5]decan-4-amine
CID 139427669
2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(2,3-dichlorophenoxy)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 139509584
6-amino-2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(2-chloro-3-methylphenyl)sulfanyl-3-methylpyrimidin-4-one
CID 159098812
(3S,4S)-8-[7-(2-chloro-3-methylphenyl)-6-methylpyrazolo[1,5-a]pyrazin-4-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 160926288
(3S,4S)-8-(8-bromo-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 146645422

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-8-[5-(2,3-dichlorophenyl)-6-imino-1-methanimidoyl-4-methylpyrimidin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
The IUPAC name of (3S,4S)-8-[5-(2,3-dichlorophenyl)-6-imino-1-methanimidoyl-4-methylpyrimidin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine (CID 146482796) is (3S,4S)-8-[5-(2,3-dichlorophenyl)-6-imino-1-methanimidoyl-4-methylpyrimidin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine.
What is the SMILES notation for (3S,4S)-8-[5-(2,3-dichlorophenyl)-6-imino-1-methanimidoyl-4-methylpyrimidin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
The canonical SMILES for (3S,4S)-8-[5-(2,3-dichlorophenyl)-6-imino-1-methanimidoyl-4-methylpyrimidin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine is [H]/N=c1/c(-c2cccc(Cl)c2Cl)c(C)nc(N2CCC3(CC2)CO[C@@H](C)[C@H]3N)n1/C=N/[H].
What is the InChIKey of (3S,4S)-8-[5-(2,3-dichlorophenyl)-6-imino-1-methanimidoyl-4-methylpyrimidin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
The InChIKey is GTTOUPFPAJJBDU-YTCUUUCRSA-N. The full InChI is InChI=1S/C21H26Cl2N6O/c1-12-16(14-4-3-5-15(22)17(14)23)19(26)29(11-24)20(27-12)28-8-6-21(7-9-28)10-30-13(2)18(21)25/h3-5,11,13,18,24,26H,6-10,25H2,1-2H3/b24-11+,26-19-/t13-,18+/m0/s1.
What are the key properties of (3S,4S)-8-[5-(2,3-dichlorophenyl)-6-imino-1-methanimidoyl-4-methylpyrimidin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
(3S,4S)-8-[5-(2,3-dichlorophenyl)-6-imino-1-methanimidoyl-4-methylpyrimidin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine has a molecular weight of 449.39 g/mol, XLogP of 3.43, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-8-[5-(2,3-dichlorophenyl)-6-imino-1-methanimidoyl-4-methylpyrimidin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine is sourced from PubChem (CID 146482796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).