3-[[1-(4-aminobutyl)-3-[(4-chlorophenyl)methyl]-4-methylidene-2-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile

C27H30ClN5O — CID 154694431

IUPAC3-[[1-(4-aminobutyl)-3-[(4-chlorophenyl)methyl]-4-methylidene-2-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile
SMILESC=C1C2=C(CCN(Cc3cccc(C#N)c3)C2)N(CCCCN)C(=O)N1Cc1ccc(Cl)cc1
InChIInChI=1S/C27H30ClN5O/c1-20-25-19-31(17-23-6-4-5-22(15-23)16-30)14-11-26(25)32(13-3-2-12-29)27(34)33(20)18-21-7-9-24(28)10-8-21/h4-10,15H,1-3,11-14,17-19,29H2
InChIKeySPYRXLCEVGLSOU-UHFFFAOYSA-N
MW476.02 g/mol
LogP4.86
Rot. Bonds8

About 3-[[1-(4-aminobutyl)-3-[(4-chlorophenyl)methyl]-4-methylidene-2-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile

3-[[1-(4-aminobutyl)-3-[(4-chlorophenyl)methyl]-4-methylidene-2-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile (PubChem CID 154694431) has the molecular formula C27H30ClN5O and a molecular weight of 476.02 g/mol. Its IUPAC name is 3-[[1-(4-aminobutyl)-3-[(4-chlorophenyl)methyl]-4-methylidene-2-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[1-(4-aminobutyl)-3-[(4-chlorophenyl)methyl]-4-methylidene-2-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile
PubChem CID154694431
Molecular FormulaC27H30ClN5O
Molecular Weight476.02 g/mol
Exact Mass475.21
IUPAC Name3-[[1-(4-aminobutyl)-3-[(4-chlorophenyl)methyl]-4-methylidene-2-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile
SMILESC=C1C2=C(CCN(Cc3cccc(C#N)c3)C2)N(CCCCN)C(=O)N1Cc1ccc(Cl)cc1
InChIInChI=1S/C27H30ClN5O/c1-20-25-19-31(17-23-6-4-5-22(15-23)16-30)14-11-26(25)32(13-3-2-12-29)27(34)33(20)18-21-7-9-24(28)10-8-21/h4-10,15H,1-3,11-14,17-19,29H2
InChIKeySPYRXLCEVGLSOU-UHFFFAOYSA-N
XLogP4.86
TPSA76.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.02
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[[1-(4-aminobutyl)-3-[(4-chlorophenyl)methyl]-4-methylidene-2-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile 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 3-[[1-(4-aminobutyl)-3-[(4-chlorophenyl)methyl]-4-methylidene-2-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile?
The IUPAC name of 3-[[1-(4-aminobutyl)-3-[(4-chlorophenyl)methyl]-4-methylidene-2-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile (CID 154694431) is 3-[[1-(4-aminobutyl)-3-[(4-chlorophenyl)methyl]-4-methylidene-2-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[1-(4-aminobutyl)-3-[(4-chlorophenyl)methyl]-4-methylidene-2-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[1-(4-aminobutyl)-3-[(4-chlorophenyl)methyl]-4-methylidene-2-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile is C=C1C2=C(CCN(Cc3cccc(C#N)c3)C2)N(CCCCN)C(=O)N1Cc1ccc(Cl)cc1.
What is the InChIKey of 3-[[1-(4-aminobutyl)-3-[(4-chlorophenyl)methyl]-4-methylidene-2-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile?
The InChIKey is SPYRXLCEVGLSOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN5O/c1-20-25-19-31(17-23-6-4-5-22(15-23)16-30)14-11-26(25)32(13-3-2-12-29)27(34)33(20)18-21-7-9-24(28)10-8-21/h4-10,15H,1-3,11-14,17-19,29H2.
What are the key properties of 3-[[1-(4-aminobutyl)-3-[(4-chlorophenyl)methyl]-4-methylidene-2-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile?
3-[[1-(4-aminobutyl)-3-[(4-chlorophenyl)methyl]-4-methylidene-2-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile has a molecular weight of 476.02 g/mol, XLogP of 4.86, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(4-aminobutyl)-3-[(4-chlorophenyl)methyl]-4-methylidene-2-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile is sourced from PubChem (CID 154694431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).