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

C20H25N5O3S — CID 86345930

IUPACN-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-4-morpholin-4-yl-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-amine
SMILESCOc1ccc(OC)c(/C=N/Nc2nc3c(c(N4CCOCC4)n2)CSCC3)c1
InChIInChI=1S/C20H25N5O3S/c1-26-15-3-4-18(27-2)14(11-15)12-21-24-20-22-17-5-10-29-13-16(17)19(23-20)25-6-8-28-9-7-25/h3-4,11-12H,5-10,13H2,1-2H3,(H,22,23,24)/b21-12+
InChIKeyVDJNTMQRDIPLSB-CIAFOILYSA-N
MW415.52 g/mol
LogP2.57
Rot. Bonds6

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

N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-4-morpholin-4-yl-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-amine (PubChem CID 86345930) has the molecular formula C20H25N5O3S and a molecular weight of 415.52 g/mol. Its IUPAC name is N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-4-morpholin-4-yl-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-4-morpholin-4-yl-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-amine
PubChem CID86345930
Molecular FormulaC20H25N5O3S
Molecular Weight415.52 g/mol
Exact Mass415.17
IUPAC NameN-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-4-morpholin-4-yl-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-amine
SMILESCOc1ccc(OC)c(/C=N/Nc2nc3c(c(N4CCOCC4)n2)CSCC3)c1
InChIInChI=1S/C20H25N5O3S/c1-26-15-3-4-18(27-2)14(11-15)12-21-24-20-22-17-5-10-29-13-16(17)19(23-20)25-6-8-28-9-7-25/h3-4,11-12H,5-10,13H2,1-2H3,(H,22,23,24)/b21-12+
InChIKeyVDJNTMQRDIPLSB-CIAFOILYSA-N
XLogP2.57
TPSA81.10 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-4-morpholin-4-yl-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-amine?
The IUPAC name of N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-4-morpholin-4-yl-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-amine (CID 86345930) is N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-4-morpholin-4-yl-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-amine.
What is the SMILES notation for N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-4-morpholin-4-yl-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-amine?
The canonical SMILES for N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-4-morpholin-4-yl-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-amine is COc1ccc(OC)c(/C=N/Nc2nc3c(c(N4CCOCC4)n2)CSCC3)c1.
What is the InChIKey of N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-4-morpholin-4-yl-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-amine?
The InChIKey is VDJNTMQRDIPLSB-CIAFOILYSA-N. The full InChI is InChI=1S/C20H25N5O3S/c1-26-15-3-4-18(27-2)14(11-15)12-21-24-20-22-17-5-10-29-13-16(17)19(23-20)25-6-8-28-9-7-25/h3-4,11-12H,5-10,13H2,1-2H3,(H,22,23,24)/b21-12+.
What are the key properties of N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-4-morpholin-4-yl-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-amine?
N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-4-morpholin-4-yl-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-amine has a molecular weight of 415.52 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-4-morpholin-4-yl-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-amine is sourced from PubChem (CID 86345930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).