3-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile

C16H14N4O — CID 169316254

IUPAC3-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile
SMILESN#Cc1cccc(Nc2ncc3c(n2)CCCCC3=O)c1
InChIInChI=1S/C16H14N4O/c17-9-11-4-3-5-12(8-11)19-16-18-10-13-14(20-16)6-1-2-7-15(13)21/h3-5,8,10H,1-2,6-7H2,(H,18,19,20)
InChIKeyVYNMTNGVUMUIHR-UHFFFAOYSA-N
MW278.31 g/mol
LogP3.00
Rot. Bonds2

About 3-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile

3-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile (PubChem CID 169316254) has the molecular formula C16H14N4O and a molecular weight of 278.31 g/mol. Its IUPAC name is 3-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile.

Molecular Properties

Compound Name3-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile
PubChem CID169316254
Molecular FormulaC16H14N4O
Molecular Weight278.31 g/mol
Exact Mass278.12
IUPAC Name3-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile
SMILESN#Cc1cccc(Nc2ncc3c(n2)CCCCC3=O)c1
InChIInChI=1S/C16H14N4O/c17-9-11-4-3-5-12(8-11)19-16-18-10-13-14(20-16)6-1-2-7-15(13)21/h3-5,8,10H,1-2,6-7H2,(H,18,19,20)
InChIKeyVYNMTNGVUMUIHR-UHFFFAOYSA-N
XLogP3.00
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile with MolForge

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

Launch Full Analysis

Related Compounds

3-(cyclobutylmethoxy)-5-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile
CID 166658330
3-(1-adamantylmethoxy)-5-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile
CID 169316273
2-(3,5-dimethylanilino)-7,8-dihydro-6H-quinazolin-5-one
CID 665694
3-[[6-(2,2-dimethylpropanoyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]benzonitrile
CID 57389406
4-[(5-oxospiro[6,8-dihydroquinazoline-7,1'-cyclopropane]-2-yl)amino]benzonitrile
CID 57389155
2-(3-chloroanilino)-6-hydroxy-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one
CID 166658313
2-(3-cyanoanilino)-N-cyclopentylpyrimidine-5-carboxamide
CID 109249705
3-[[6-(3-methyloxetane-3-carbonyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]benzonitrile
CID 57388989
3-[[6-(3-methylpyrrolidine-1-carbonyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]benzonitrile
CID 57390057
[2-(3-cyanoanilino)-5-nitropyrimidin-4-yl] thiocyanate
CID 21080669
4-[[(5Z)-5-(cyanomethylidene)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl]amino]thiophene-2-carbonitrile
CID 166658253
2-[(4-methylquinazolin-2-yl)amino]-7,8-dihydro-6H-quinazolin-5-one
CID 662203

Frequently Asked Questions

What is the IUPAC name of 3-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile?
The IUPAC name of 3-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile (CID 169316254) is 3-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile.
What is the SMILES notation for 3-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile?
The canonical SMILES for 3-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile is N#Cc1cccc(Nc2ncc3c(n2)CCCCC3=O)c1.
What is the InChIKey of 3-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile?
The InChIKey is VYNMTNGVUMUIHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O/c17-9-11-4-3-5-12(8-11)19-16-18-10-13-14(20-16)6-1-2-7-15(13)21/h3-5,8,10H,1-2,6-7H2,(H,18,19,20).
What are the key properties of 3-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile?
3-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile has a molecular weight of 278.31 g/mol, XLogP of 3.00, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile is sourced from PubChem (CID 169316254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).