4-[[6-(2,6-dichlorophenyl)-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]benzonitrile

C21H13Cl2N5O2 — CID 58395637

IUPAC4-[[6-(2,6-dichlorophenyl)-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]benzonitrile
SMILESCOn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(C#N)cc3)nc21
InChIInChI=1S/C21H13Cl2N5O2/c1-30-28-19-13(9-15(20(28)29)18-16(22)3-2-4-17(18)23)11-25-21(27-19)26-14-7-5-12(10-24)6-8-14/h2-9,11H,1H3,(H,25,26,27)
InChIKeyMDTNTWLHGNQTTM-UHFFFAOYSA-N
MW438.27 g/mol
LogP4.44
Rot. Bonds4

About 4-[[6-(2,6-dichlorophenyl)-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]benzonitrile

4-[[6-(2,6-dichlorophenyl)-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]benzonitrile (PubChem CID 58395637) has the molecular formula C21H13Cl2N5O2 and a molecular weight of 438.27 g/mol. Its IUPAC name is 4-[[6-(2,6-dichlorophenyl)-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[6-(2,6-dichlorophenyl)-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]benzonitrile
PubChem CID58395637
Molecular FormulaC21H13Cl2N5O2
Molecular Weight438.27 g/mol
Exact Mass437.04
IUPAC Name4-[[6-(2,6-dichlorophenyl)-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]benzonitrile
SMILESCOn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(C#N)cc3)nc21
InChIInChI=1S/C21H13Cl2N5O2/c1-30-28-19-13(9-15(20(28)29)18-16(22)3-2-4-17(18)23)11-25-21(27-19)26-14-7-5-12(10-24)6-8-14/h2-9,11H,1H3,(H,25,26,27)
InChIKeyMDTNTWLHGNQTTM-UHFFFAOYSA-N
XLogP4.44
TPSA92.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.27
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[[6-(2,6-dichlorophenyl)-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]benzonitrile with MolForge

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Related Compounds

6-(2,6-dichlorophenyl)-2-(4-methanimidoylanilino)-8-methoxypyrido[2,3-d]pyrimidin-7-one
CID 90201090
6-(2,6-dichlorophenyl)-2-[4-(hydroxyiminomethyl)anilino]-8-methoxypyrido[2,3-d]pyrimidin-7-one
CID 76775743
6-(2,6-dichlorophenyl)-2-[3-(hydroxymethyl)anilino]-8-methoxypyrido[2,3-d]pyrimidin-7-one
CID 24938205
6-(2,6-dichlorophenyl)-2-[4-[(3-hydroxyazetidin-1-yl)methyl]anilino]-8-methoxypyrido[2,3-d]pyrimidin-7-one
CID 58395672
6-(2,6-dichlorophenyl)-2-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]anilino]-8-methoxypyrido[2,3-d]pyrimidin-7-one
CID 58395704
2-[4-[[6-(2,6-dichlorophenyl)-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 67334505
6-(2,6-dichlorophenyl)-8-methoxy-2-[4-(2-oxo-5-pyrrolidin-1-ylpentyl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 58395649
6-(2,6-dichlorophenyl)-2-[5-(hydroxymethyl)-2-methylanilino]-8-methoxypyrido[2,3-d]pyrimidin-7-one
CID 25054207
6-(2,6-dichlorophenyl)-2-(4-hydroxyanilino)-8-methylpyrido[2,3-d]pyrimidin-7-one;ethane
CID 142923567
6-(2,6-dichlorophenyl)-2-[[5-[4-(dimethylamino)butanoyl]-1-methylpyrrol-3-yl]amino]-8-methoxypyrido[2,3-d]pyrimidin-7-one;vanadium
CID 161331394
6-(2,6-dichlorophenyl)-2-[3-[[[(3S)-3-hydroxybutyl]-methylamino]methyl]anilino]-8-methoxypyrido[2,3-d]pyrimidin-7-one
CID 71103525
6-(2,6-dichlorophenyl)-8-ethyl-2-(pyridin-4-ylamino)pyrido[2,3-d]pyrimidin-7-one
CID 5327890

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(2,6-dichlorophenyl)-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[6-(2,6-dichlorophenyl)-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]benzonitrile (CID 58395637) is 4-[[6-(2,6-dichlorophenyl)-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[6-(2,6-dichlorophenyl)-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[6-(2,6-dichlorophenyl)-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]benzonitrile is COn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(C#N)cc3)nc21.
What is the InChIKey of 4-[[6-(2,6-dichlorophenyl)-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is MDTNTWLHGNQTTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl2N5O2/c1-30-28-19-13(9-15(20(28)29)18-16(22)3-2-4-17(18)23)11-25-21(27-19)26-14-7-5-12(10-24)6-8-14/h2-9,11H,1H3,(H,25,26,27).
What are the key properties of 4-[[6-(2,6-dichlorophenyl)-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]benzonitrile?
4-[[6-(2,6-dichlorophenyl)-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 438.27 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(2,6-dichlorophenyl)-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 58395637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).