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

C18H20N6O3S — CID 86345973

IUPAC4-morpholin-4-yl-N-[(E)-(4-nitrophenyl)methylideneamino]-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-amine
SMILESO=[N+]([O-])c1ccc(/C=N/Nc2nc3c(c(N4CCOCC4)n2)CSCC3)cc1
InChIInChI=1S/C18H20N6O3S/c25-24(26)14-3-1-13(2-4-14)11-19-22-18-20-16-5-10-28-12-15(16)17(21-18)23-6-8-27-9-7-23/h1-4,11H,5-10,12H2,(H,20,21,22)/b19-11+
InChIKeySSRYFFYQUPDFTD-YBFXNURJSA-N
MW400.46 g/mol
LogP2.46
Rot. Bonds5

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

4-morpholin-4-yl-N-[(E)-(4-nitrophenyl)methylideneamino]-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-amine (PubChem CID 86345973) has the molecular formula C18H20N6O3S and a molecular weight of 400.46 g/mol. Its IUPAC name is 4-morpholin-4-yl-N-[(E)-(4-nitrophenyl)methylideneamino]-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name4-morpholin-4-yl-N-[(E)-(4-nitrophenyl)methylideneamino]-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-amine
PubChem CID86345973
Molecular FormulaC18H20N6O3S
Molecular Weight400.46 g/mol
Exact Mass400.13
IUPAC Name4-morpholin-4-yl-N-[(E)-(4-nitrophenyl)methylideneamino]-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-amine
SMILESO=[N+]([O-])c1ccc(/C=N/Nc2nc3c(c(N4CCOCC4)n2)CSCC3)cc1
InChIInChI=1S/C18H20N6O3S/c25-24(26)14-3-1-13(2-4-14)11-19-22-18-20-16-5-10-28-12-15(16)17(21-18)23-6-8-27-9-7-23/h1-4,11H,5-10,12H2,(H,20,21,22)/b19-11+
InChIKeySSRYFFYQUPDFTD-YBFXNURJSA-N
XLogP2.46
TPSA105.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-4-morpholin-4-yl-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-amine
CID 86345930
N-[(4-morpholin-4-ylphenyl)methylideneamino]-4-nitroaniline
CID 4061939
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
2-N-[(E)-(3-bromophenyl)methylideneamino]-6-morpholin-4-yl-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine
CID 56696120
N-[(E)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine
CID 5334005
2-methoxy-4-[(E)-[[4-morpholin-4-yl-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
CID 135685495
4-N-(4-nitrophenyl)-2-N-[(E)-(4-nitrophenyl)methylideneamino]-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 6321666
N-[(E)-(4-methylphenyl)methylideneamino]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-amine
CID 71557963
4,6-dimethyl-N-[(4-nitrophenyl)methylideneamino]pyrimidin-2-amine
CID 1420807
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
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
[4-[(Z)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzoate
CID 124544758

Frequently Asked Questions

What is the IUPAC name of 4-morpholin-4-yl-N-[(E)-(4-nitrophenyl)methylideneamino]-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-amine?
The IUPAC name of 4-morpholin-4-yl-N-[(E)-(4-nitrophenyl)methylideneamino]-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-amine (CID 86345973) is 4-morpholin-4-yl-N-[(E)-(4-nitrophenyl)methylideneamino]-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-amine.
What is the SMILES notation for 4-morpholin-4-yl-N-[(E)-(4-nitrophenyl)methylideneamino]-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-amine?
The canonical SMILES for 4-morpholin-4-yl-N-[(E)-(4-nitrophenyl)methylideneamino]-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-amine is O=[N+]([O-])c1ccc(/C=N/Nc2nc3c(c(N4CCOCC4)n2)CSCC3)cc1.
What is the InChIKey of 4-morpholin-4-yl-N-[(E)-(4-nitrophenyl)methylideneamino]-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-amine?
The InChIKey is SSRYFFYQUPDFTD-YBFXNURJSA-N. The full InChI is InChI=1S/C18H20N6O3S/c25-24(26)14-3-1-13(2-4-14)11-19-22-18-20-16-5-10-28-12-15(16)17(21-18)23-6-8-27-9-7-23/h1-4,11H,5-10,12H2,(H,20,21,22)/b19-11+.
What are the key properties of 4-morpholin-4-yl-N-[(E)-(4-nitrophenyl)methylideneamino]-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-amine?
4-morpholin-4-yl-N-[(E)-(4-nitrophenyl)methylideneamino]-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-amine has a molecular weight of 400.46 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-morpholin-4-yl-N-[(E)-(4-nitrophenyl)methylideneamino]-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-amine is sourced from PubChem (CID 86345973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).