4-N-[2-[3-[(Z)-1-methyliminopent-2-en-2-yl]phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-yl]cyclohexane-1,4-diamine

C25H31N7S — CID 146245448

IUPAC4-N-[2-[3-[(Z)-1-methyliminopent-2-en-2-yl]phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-yl]cyclohexane-1,4-diamine
SMILESCC/C=C(\C=N\C)c1cccc(-c2ncc(-c3nnc(C)s3)c(NC3CCC(N)CC3)n2)c1
InChIInChI=1S/C25H31N7S/c1-4-6-19(14-27-3)17-7-5-8-18(13-17)23-28-15-22(25-32-31-16(2)33-25)24(30-23)29-21-11-9-20(26)10-12-21/h5-8,13-15,20-21H,4,9-12,26H2,1-3H3,(H,28,29,30)/b19-6+,27-14+
InChIKeyANKLIQGPHDGQBV-LDRIAIJPSA-N
MW461.64 g/mol
LogP5.15
Rot. Bonds7

About 4-N-[2-[3-[(Z)-1-methyliminopent-2-en-2-yl]phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-yl]cyclohexane-1,4-diamine

4-N-[2-[3-[(Z)-1-methyliminopent-2-en-2-yl]phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-yl]cyclohexane-1,4-diamine (PubChem CID 146245448) has the molecular formula C25H31N7S and a molecular weight of 461.64 g/mol. Its IUPAC name is 4-N-[2-[3-[(Z)-1-methyliminopent-2-en-2-yl]phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-yl]cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-[2-[3-[(Z)-1-methyliminopent-2-en-2-yl]phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-yl]cyclohexane-1,4-diamine
PubChem CID146245448
Molecular FormulaC25H31N7S
Molecular Weight461.64 g/mol
Exact Mass461.24
IUPAC Name4-N-[2-[3-[(Z)-1-methyliminopent-2-en-2-yl]phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-yl]cyclohexane-1,4-diamine
SMILESCC/C=C(\C=N\C)c1cccc(-c2ncc(-c3nnc(C)s3)c(NC3CCC(N)CC3)n2)c1
InChIInChI=1S/C25H31N7S/c1-4-6-19(14-27-3)17-7-5-8-18(13-17)23-28-15-22(25-32-31-16(2)33-25)24(30-23)29-21-11-9-20(26)10-12-21/h5-8,13-15,20-21H,4,9-12,26H2,1-3H3,(H,28,29,30)/b19-6+,27-14+
InChIKeyANKLIQGPHDGQBV-LDRIAIJPSA-N
XLogP5.15
TPSA101.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.64
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-N-[2-[3-[(Z)-1-methyliminopent-2-en-2-yl]phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-yl]cyclohexane-1,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N-[2-[3-[(Z)-1-methyliminopent-2-en-2-yl]phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-yl]cyclohexane-1,4-diamine?
The IUPAC name of 4-N-[2-[3-[(Z)-1-methyliminopent-2-en-2-yl]phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-yl]cyclohexane-1,4-diamine (CID 146245448) is 4-N-[2-[3-[(Z)-1-methyliminopent-2-en-2-yl]phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-yl]cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-[2-[3-[(Z)-1-methyliminopent-2-en-2-yl]phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-yl]cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[2-[3-[(Z)-1-methyliminopent-2-en-2-yl]phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-yl]cyclohexane-1,4-diamine is CC/C=C(\C=N\C)c1cccc(-c2ncc(-c3nnc(C)s3)c(NC3CCC(N)CC3)n2)c1.
What is the InChIKey of 4-N-[2-[3-[(Z)-1-methyliminopent-2-en-2-yl]phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-yl]cyclohexane-1,4-diamine?
The InChIKey is ANKLIQGPHDGQBV-LDRIAIJPSA-N. The full InChI is InChI=1S/C25H31N7S/c1-4-6-19(14-27-3)17-7-5-8-18(13-17)23-28-15-22(25-32-31-16(2)33-25)24(30-23)29-21-11-9-20(26)10-12-21/h5-8,13-15,20-21H,4,9-12,26H2,1-3H3,(H,28,29,30)/b19-6+,27-14+.
What are the key properties of 4-N-[2-[3-[(Z)-1-methyliminopent-2-en-2-yl]phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-yl]cyclohexane-1,4-diamine?
4-N-[2-[3-[(Z)-1-methyliminopent-2-en-2-yl]phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-yl]cyclohexane-1,4-diamine has a molecular weight of 461.64 g/mol, XLogP of 5.15, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-[3-[(Z)-1-methyliminopent-2-en-2-yl]phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-yl]cyclohexane-1,4-diamine is sourced from PubChem (CID 146245448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).