4-[[5,6-diethyl-2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]pyrimidin-4-yl]amino]butan-1-ol

C20H29N5O — CID 155350711

IUPAC4-[[5,6-diethyl-2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]pyrimidin-4-yl]amino]butan-1-ol
SMILESCCc1nc(N/N=C/c2cccc(C)c2)nc(NCCCCO)c1CC
InChIInChI=1S/C20H29N5O/c1-4-17-18(5-2)23-20(24-19(17)21-11-6-7-12-26)25-22-14-16-10-8-9-15(3)13-16/h8-10,13-14,26H,4-7,11-12H2,1-3H3,(H2,21,23,24,25)/b22-14+
InChIKeyOIUYVJGAPIHTPV-HYARGMPZSA-N
MW355.49 g/mol
LogP3.54
Rot. Bonds10

About 4-[[5,6-diethyl-2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]pyrimidin-4-yl]amino]butan-1-ol

4-[[5,6-diethyl-2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]pyrimidin-4-yl]amino]butan-1-ol (PubChem CID 155350711) has the molecular formula C20H29N5O and a molecular weight of 355.49 g/mol. Its IUPAC name is 4-[[5,6-diethyl-2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]pyrimidin-4-yl]amino]butan-1-ol.

Molecular Properties

Compound Name4-[[5,6-diethyl-2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]pyrimidin-4-yl]amino]butan-1-ol
PubChem CID155350711
Molecular FormulaC20H29N5O
Molecular Weight355.49 g/mol
Exact Mass355.24
IUPAC Name4-[[5,6-diethyl-2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]pyrimidin-4-yl]amino]butan-1-ol
SMILESCCc1nc(N/N=C/c2cccc(C)c2)nc(NCCCCO)c1CC
InChIInChI=1S/C20H29N5O/c1-4-17-18(5-2)23-20(24-19(17)21-11-6-7-12-26)25-22-14-16-10-8-9-15(3)13-16/h8-10,13-14,26H,4-7,11-12H2,1-3H3,(H2,21,23,24,25)/b22-14+
InChIKeyOIUYVJGAPIHTPV-HYARGMPZSA-N
XLogP3.54
TPSA82.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.49
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 4-[[5,6-diethyl-2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]pyrimidin-4-yl]amino]butan-1-ol?
The IUPAC name of 4-[[5,6-diethyl-2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]pyrimidin-4-yl]amino]butan-1-ol (CID 155350711) is 4-[[5,6-diethyl-2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]pyrimidin-4-yl]amino]butan-1-ol.
What is the SMILES notation for 4-[[5,6-diethyl-2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]pyrimidin-4-yl]amino]butan-1-ol?
The canonical SMILES for 4-[[5,6-diethyl-2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]pyrimidin-4-yl]amino]butan-1-ol is CCc1nc(N/N=C/c2cccc(C)c2)nc(NCCCCO)c1CC.
What is the InChIKey of 4-[[5,6-diethyl-2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]pyrimidin-4-yl]amino]butan-1-ol?
The InChIKey is OIUYVJGAPIHTPV-HYARGMPZSA-N. The full InChI is InChI=1S/C20H29N5O/c1-4-17-18(5-2)23-20(24-19(17)21-11-6-7-12-26)25-22-14-16-10-8-9-15(3)13-16/h8-10,13-14,26H,4-7,11-12H2,1-3H3,(H2,21,23,24,25)/b22-14+.
What are the key properties of 4-[[5,6-diethyl-2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]pyrimidin-4-yl]amino]butan-1-ol?
4-[[5,6-diethyl-2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]pyrimidin-4-yl]amino]butan-1-ol has a molecular weight of 355.49 g/mol, XLogP of 3.54, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5,6-diethyl-2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]pyrimidin-4-yl]amino]butan-1-ol is sourced from PubChem (CID 155350711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).