tert-butyl 4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]benzoate;formonitrile

C24H31N5O3 — CID 144713004

IUPACtert-butyl 4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]benzoate;formonitrile
SMILESC#N.CC(C)(C)OC(=O)c1ccc(/N=C(\N)c2c(NC3CCCCC3)cc[nH]c2=O)cc1
InChIInChI=1S/C23H30N4O3.CHN/c1-23(2,3)30-22(29)15-9-11-17(12-10-15)27-20(24)19-18(13-14-25-21(19)28)26-16-7-5-4-6-8-16;1-2/h9-14,16H,4-8H2,1-3H3,(H2,24,27)(H2,25,26,28);1H
InChIKeyDSSSBTOMNOKLEC-UHFFFAOYSA-N
MW437.54 g/mol
LogP4.25
Rot. Bonds5

About tert-butyl 4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]benzoate;formonitrile

tert-butyl 4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]benzoate;formonitrile (PubChem CID 144713004) has the molecular formula C24H31N5O3 and a molecular weight of 437.54 g/mol. Its IUPAC name is tert-butyl 4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]benzoate;formonitrile.

Molecular Properties

Compound Nametert-butyl 4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]benzoate;formonitrile
PubChem CID144713004
Molecular FormulaC24H31N5O3
Molecular Weight437.54 g/mol
Exact Mass437.24
IUPAC Nametert-butyl 4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]benzoate;formonitrile
SMILESC#N.CC(C)(C)OC(=O)c1ccc(/N=C(\N)c2c(NC3CCCCC3)cc[nH]c2=O)cc1
InChIInChI=1S/C23H30N4O3.CHN/c1-23(2,3)30-22(29)15-9-11-17(12-10-15)27-20(24)19-18(13-14-25-21(19)28)26-16-7-5-4-6-8-16;1-2/h9-14,16H,4-8H2,1-3H3,(H2,24,27)(H2,25,26,28);1H
InChIKeyDSSSBTOMNOKLEC-UHFFFAOYSA-N
XLogP4.25
TPSA133.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze tert-butyl 4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]benzoate;formonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]benzoate;formonitrile?
The IUPAC name of tert-butyl 4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]benzoate;formonitrile (CID 144713004) is tert-butyl 4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]benzoate;formonitrile.
What is the SMILES notation for tert-butyl 4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]benzoate;formonitrile?
The canonical SMILES for tert-butyl 4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]benzoate;formonitrile is C#N.CC(C)(C)OC(=O)c1ccc(/N=C(\N)c2c(NC3CCCCC3)cc[nH]c2=O)cc1.
What is the InChIKey of tert-butyl 4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]benzoate;formonitrile?
The InChIKey is DSSSBTOMNOKLEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O3.CHN/c1-23(2,3)30-22(29)15-9-11-17(12-10-15)27-20(24)19-18(13-14-25-21(19)28)26-16-7-5-4-6-8-16;1-2/h9-14,16H,4-8H2,1-3H3,(H2,24,27)(H2,25,26,28);1H.
What are the key properties of tert-butyl 4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]benzoate;formonitrile?
tert-butyl 4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]benzoate;formonitrile has a molecular weight of 437.54 g/mol, XLogP of 4.25, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]benzoate;formonitrile is sourced from PubChem (CID 144713004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).