4-[(7-chloro-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)amino]benzonitrile

C14H8ClN5O — CID 135870875

IUPAC4-[(7-chloro-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)amino]benzonitrile
SMILESN#Cc1ccc(Nc2nc(Cl)cc3nc[nH]c(=O)c23)cc1
InChIInChI=1S/C14H8ClN5O/c15-11-5-10-12(14(21)18-7-17-10)13(20-11)19-9-3-1-8(6-16)2-4-9/h1-5,7H,(H,19,20)(H,17,18,21)
InChIKeyBGHDAQHOZDVAKA-UHFFFAOYSA-N
MW297.71 g/mol
LogP2.59
Rot. Bonds2

About 4-[(7-chloro-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)amino]benzonitrile

4-[(7-chloro-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)amino]benzonitrile (PubChem CID 135870875) has the molecular formula C14H8ClN5O and a molecular weight of 297.71 g/mol. Its IUPAC name is 4-[(7-chloro-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)amino]benzonitrile.

Molecular Properties

Compound Name4-[(7-chloro-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)amino]benzonitrile
PubChem CID135870875
Molecular FormulaC14H8ClN5O
Molecular Weight297.71 g/mol
Exact Mass297.04
IUPAC Name4-[(7-chloro-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)amino]benzonitrile
SMILESN#Cc1ccc(Nc2nc(Cl)cc3nc[nH]c(=O)c23)cc1
InChIInChI=1S/C14H8ClN5O/c15-11-5-10-12(14(21)18-7-17-10)13(20-11)19-9-3-1-8(6-16)2-4-9/h1-5,7H,(H,19,20)(H,17,18,21)
InChIKeyBGHDAQHOZDVAKA-UHFFFAOYSA-N
XLogP2.59
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.71
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

7-chloro-5-(4-morpholin-4-ylanilino)-3H-pyrido[4,3-d]pyrimidin-4-one
CID 135870849
6-[(7-chloro-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)amino]-N-ethylpyridine-3-carboxamide
CID 164882936
4-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]benzene-1,2-dicarbonitrile
CID 136908803
4-[(5-chloro-3-fluoro-2-pyridinyl)amino]benzonitrile
CID 79728798
4-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]-2-(trifluoromethyl)benzonitrile
CID 136971361
4-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]benzonitrile
CID 169095838
6-chloro-8-(4-morpholin-4-ylanilino)-2H-2,7-naphthyridin-1-one
CID 86649544
4-[(6-chloro-2-cyclopropylpyrimidin-4-yl)amino]benzonitrile
CID 80949261
5-(4-morpholin-4-ylanilino)-7-(pyridin-4-ylmethylamino)-3H-pyrido[4,3-d]pyrimidin-4-one
CID 135870882
4-[(2-chloro-7H-purin-6-yl)amino]benzene-1,2-dicarbonitrile
CID 107792395
2-[2-[2-[2-[4-[(7-chloro-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)amino]indol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamic acid
CID 138695980
4-[(4-hydroxy-5-methyl-6-oxo-1H-pyrimidin-2-yl)amino]benzonitrile
CID 91380344

Frequently Asked Questions

What is the IUPAC name of 4-[(7-chloro-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)amino]benzonitrile?
The IUPAC name of 4-[(7-chloro-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)amino]benzonitrile (CID 135870875) is 4-[(7-chloro-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)amino]benzonitrile.
What is the SMILES notation for 4-[(7-chloro-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)amino]benzonitrile?
The canonical SMILES for 4-[(7-chloro-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)amino]benzonitrile is N#Cc1ccc(Nc2nc(Cl)cc3nc[nH]c(=O)c23)cc1.
What is the InChIKey of 4-[(7-chloro-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)amino]benzonitrile?
The InChIKey is BGHDAQHOZDVAKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClN5O/c15-11-5-10-12(14(21)18-7-17-10)13(20-11)19-9-3-1-8(6-16)2-4-9/h1-5,7H,(H,19,20)(H,17,18,21).
What are the key properties of 4-[(7-chloro-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)amino]benzonitrile?
4-[(7-chloro-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)amino]benzonitrile has a molecular weight of 297.71 g/mol, XLogP of 2.59, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-chloro-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)amino]benzonitrile is sourced from PubChem (CID 135870875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).