4-morpholin-4-yl-6,6-dioxo-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-amine

C21H27N5O6S — CID 118724052

IUPAC4-morpholin-4-yl-6,6-dioxo-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-amine
SMILESCOc1cc(/C=N/Nc2nc3c(c(N4CCOCC4)n2)CS(=O)(=O)CC3)cc(OC)c1OC
InChIInChI=1S/C21H27N5O6S/c1-29-17-10-14(11-18(30-2)19(17)31-3)12-22-25-21-23-16-4-9-33(27,28)13-15(16)20(24-21)26-5-7-32-8-6-26/h10-12H,4-9,13H2,1-3H3,(H,23,24,25)/b22-12+
InChIKeyYPFULBJNILNBNG-WSDLNYQXSA-N
MW477.54 g/mol
LogP1.26
Rot. Bonds7

About 4-morpholin-4-yl-6,6-dioxo-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-amine

4-morpholin-4-yl-6,6-dioxo-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-amine (PubChem CID 118724052) has the molecular formula C21H27N5O6S and a molecular weight of 477.54 g/mol. Its IUPAC name is 4-morpholin-4-yl-6,6-dioxo-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name4-morpholin-4-yl-6,6-dioxo-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-amine
PubChem CID118724052
Molecular FormulaC21H27N5O6S
Molecular Weight477.54 g/mol
Exact Mass477.17
IUPAC Name4-morpholin-4-yl-6,6-dioxo-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-amine
SMILESCOc1cc(/C=N/Nc2nc3c(c(N4CCOCC4)n2)CS(=O)(=O)CC3)cc(OC)c1OC
InChIInChI=1S/C21H27N5O6S/c1-29-17-10-14(11-18(30-2)19(17)31-3)12-22-25-21-23-16-4-9-33(27,28)13-15(16)20(24-21)26-5-7-32-8-6-26/h10-12H,4-9,13H2,1-3H3,(H,23,24,25)/b22-12+
InChIKeyYPFULBJNILNBNG-WSDLNYQXSA-N
XLogP1.26
TPSA124.47 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.54
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-morpholin-4-yl-6,6-dioxo-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-amine with MolForge

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Related Compounds

2,6-dimethoxy-4-[(E)-[(4-morpholin-4-yl-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl)hydrazinylidene]methyl]phenol
CID 136998793
N-[(E)-(4-methoxyphenyl)methylideneamino]-4-morpholin-4-yl-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-amine
CID 118724054
5-fluoro-N-[(E)-(3-iodo-4,5-dimethoxyphenyl)methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine
CID 17354247
N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-4-morpholin-4-yl-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-amine
CID 86345930
2-methoxy-4-[(Z)-[(4-morpholin-4-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenol
CID 156588206
2-methoxy-4-[(E)-[(4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenol
CID 135479775
N-[(3,5-dimethoxyphenyl)methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine
CID 2848777
4-morpholin-4-yl-N-[(E)-(4-nitrophenyl)methylideneamino]-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-amine
CID 86345973
4-[(E)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxy-6-nitrophenol
CID 135536617
4-[(E)-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenol
CID 135593794
[4-[[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 4589827
2-[4-[[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 3135110

Frequently Asked Questions

What is the IUPAC name of 4-morpholin-4-yl-6,6-dioxo-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-amine?
The IUPAC name of 4-morpholin-4-yl-6,6-dioxo-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-amine (CID 118724052) is 4-morpholin-4-yl-6,6-dioxo-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-amine.
What is the SMILES notation for 4-morpholin-4-yl-6,6-dioxo-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-amine?
The canonical SMILES for 4-morpholin-4-yl-6,6-dioxo-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-amine is COc1cc(/C=N/Nc2nc3c(c(N4CCOCC4)n2)CS(=O)(=O)CC3)cc(OC)c1OC.
What is the InChIKey of 4-morpholin-4-yl-6,6-dioxo-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-amine?
The InChIKey is YPFULBJNILNBNG-WSDLNYQXSA-N. The full InChI is InChI=1S/C21H27N5O6S/c1-29-17-10-14(11-18(30-2)19(17)31-3)12-22-25-21-23-16-4-9-33(27,28)13-15(16)20(24-21)26-5-7-32-8-6-26/h10-12H,4-9,13H2,1-3H3,(H,23,24,25)/b22-12+.
What are the key properties of 4-morpholin-4-yl-6,6-dioxo-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-amine?
4-morpholin-4-yl-6,6-dioxo-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-amine has a molecular weight of 477.54 g/mol, XLogP of 1.26, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-morpholin-4-yl-6,6-dioxo-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-amine is sourced from PubChem (CID 118724052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).