N-[(E)-(3-methylphenyl)methylideneamino]-4-[[5-[(3-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]methyl]-6-morpholin-4-ylpyrimidin-2-amine

C27H29N7OS — CID 11641829

IUPACN-[(E)-(3-methylphenyl)methylideneamino]-4-[[5-[(3-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]methyl]-6-morpholin-4-ylpyrimidin-2-amine
SMILESCc1cccc(/C=N/Nc2nc(Cc3nnc(Cc4cccc(C)c4)s3)cc(N3CCOCC3)n2)c1
InChIInChI=1S/C27H29N7OS/c1-19-5-3-7-21(13-19)15-25-31-32-26(36-25)17-23-16-24(34-9-11-35-12-10-34)30-27(29-23)33-28-18-22-8-4-6-20(2)14-22/h3-8,13-14,16,18H,9-12,15,17H2,1-2H3,(H,29,30,33)/b28-18+
InChIKeyJBKXTNFFFFKRON-MTDXEUNCSA-N
MW499.64 g/mol
LogP4.41
Rot. Bonds8

About N-[(E)-(3-methylphenyl)methylideneamino]-4-[[5-[(3-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]methyl]-6-morpholin-4-ylpyrimidin-2-amine

N-[(E)-(3-methylphenyl)methylideneamino]-4-[[5-[(3-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]methyl]-6-morpholin-4-ylpyrimidin-2-amine (PubChem CID 11641829) has the molecular formula C27H29N7OS and a molecular weight of 499.64 g/mol. Its IUPAC name is N-[(E)-(3-methylphenyl)methylideneamino]-4-[[5-[(3-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]methyl]-6-morpholin-4-ylpyrimidin-2-amine.

Molecular Properties

Compound NameN-[(E)-(3-methylphenyl)methylideneamino]-4-[[5-[(3-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]methyl]-6-morpholin-4-ylpyrimidin-2-amine
PubChem CID11641829
Molecular FormulaC27H29N7OS
Molecular Weight499.64 g/mol
Exact Mass499.22
IUPAC NameN-[(E)-(3-methylphenyl)methylideneamino]-4-[[5-[(3-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]methyl]-6-morpholin-4-ylpyrimidin-2-amine
SMILESCc1cccc(/C=N/Nc2nc(Cc3nnc(Cc4cccc(C)c4)s3)cc(N3CCOCC3)n2)c1
InChIInChI=1S/C27H29N7OS/c1-19-5-3-7-21(13-19)15-25-31-32-26(36-25)17-23-16-24(34-9-11-35-12-10-34)30-27(29-23)33-28-18-22-8-4-6-20(2)14-22/h3-8,13-14,16,18H,9-12,15,17H2,1-2H3,(H,29,30,33)/b28-18+
InChIKeyJBKXTNFFFFKRON-MTDXEUNCSA-N
XLogP4.41
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.64
LogP ≤ 54.41
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)-(3-methylphenyl)methylideneamino]-4-[[5-[(3-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]methyl]-6-morpholin-4-ylpyrimidin-2-amine?
The IUPAC name of N-[(E)-(3-methylphenyl)methylideneamino]-4-[[5-[(3-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]methyl]-6-morpholin-4-ylpyrimidin-2-amine (CID 11641829) is N-[(E)-(3-methylphenyl)methylideneamino]-4-[[5-[(3-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]methyl]-6-morpholin-4-ylpyrimidin-2-amine.
What is the SMILES notation for N-[(E)-(3-methylphenyl)methylideneamino]-4-[[5-[(3-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]methyl]-6-morpholin-4-ylpyrimidin-2-amine?
The canonical SMILES for N-[(E)-(3-methylphenyl)methylideneamino]-4-[[5-[(3-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]methyl]-6-morpholin-4-ylpyrimidin-2-amine is Cc1cccc(/C=N/Nc2nc(Cc3nnc(Cc4cccc(C)c4)s3)cc(N3CCOCC3)n2)c1.
What is the InChIKey of N-[(E)-(3-methylphenyl)methylideneamino]-4-[[5-[(3-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]methyl]-6-morpholin-4-ylpyrimidin-2-amine?
The InChIKey is JBKXTNFFFFKRON-MTDXEUNCSA-N. The full InChI is InChI=1S/C27H29N7OS/c1-19-5-3-7-21(13-19)15-25-31-32-26(36-25)17-23-16-24(34-9-11-35-12-10-34)30-27(29-23)33-28-18-22-8-4-6-20(2)14-22/h3-8,13-14,16,18H,9-12,15,17H2,1-2H3,(H,29,30,33)/b28-18+.
What are the key properties of N-[(E)-(3-methylphenyl)methylideneamino]-4-[[5-[(3-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]methyl]-6-morpholin-4-ylpyrimidin-2-amine?
N-[(E)-(3-methylphenyl)methylideneamino]-4-[[5-[(3-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]methyl]-6-morpholin-4-ylpyrimidin-2-amine has a molecular weight of 499.64 g/mol, XLogP of 4.41, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-methylphenyl)methylideneamino]-4-[[5-[(3-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]methyl]-6-morpholin-4-ylpyrimidin-2-amine is sourced from PubChem (CID 11641829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).