6-(2,6-dichlorophenyl)-2-[4-(hydroxyiminomethyl)anilino]-8-methoxypyrido[2,3-d]pyrimidin-7-one

C21H15Cl2N5O3 — CID 76775743

IUPAC6-(2,6-dichlorophenyl)-2-[4-(hydroxyiminomethyl)anilino]-8-methoxypyrido[2,3-d]pyrimidin-7-one
SMILESCOn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(C=NO)cc3)nc21
InChIInChI=1S/C21H15Cl2N5O3/c1-31-28-19-13(9-15(20(28)29)18-16(22)3-2-4-17(18)23)11-24-21(27-19)26-14-7-5-12(6-8-14)10-25-30/h2-11,30H,1H3,(H,24,26,27)
InChIKeyDNFBINVPQOBKPP-UHFFFAOYSA-N
MW456.29 g/mol
LogP4.38
Rot. Bonds5

About 6-(2,6-dichlorophenyl)-2-[4-(hydroxyiminomethyl)anilino]-8-methoxypyrido[2,3-d]pyrimidin-7-one

6-(2,6-dichlorophenyl)-2-[4-(hydroxyiminomethyl)anilino]-8-methoxypyrido[2,3-d]pyrimidin-7-one (PubChem CID 76775743) has the molecular formula C21H15Cl2N5O3 and a molecular weight of 456.29 g/mol. Its IUPAC name is 6-(2,6-dichlorophenyl)-2-[4-(hydroxyiminomethyl)anilino]-8-methoxypyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-(2,6-dichlorophenyl)-2-[4-(hydroxyiminomethyl)anilino]-8-methoxypyrido[2,3-d]pyrimidin-7-one
PubChem CID76775743
Molecular FormulaC21H15Cl2N5O3
Molecular Weight456.29 g/mol
Exact Mass455.06
IUPAC Name6-(2,6-dichlorophenyl)-2-[4-(hydroxyiminomethyl)anilino]-8-methoxypyrido[2,3-d]pyrimidin-7-one
SMILESCOn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(C=NO)cc3)nc21
InChIInChI=1S/C21H15Cl2N5O3/c1-31-28-19-13(9-15(20(28)29)18-16(22)3-2-4-17(18)23)11-24-21(27-19)26-14-7-5-12(6-8-14)10-25-30/h2-11,30H,1H3,(H,24,26,27)
InChIKeyDNFBINVPQOBKPP-UHFFFAOYSA-N
XLogP4.38
TPSA101.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.29
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-(2,6-dichlorophenyl)-2-(4-methanimidoylanilino)-8-methoxypyrido[2,3-d]pyrimidin-7-one
CID 90201090
4-[[6-(2,6-dichlorophenyl)-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]benzonitrile
CID 58395637
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
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-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]anilino]-8-methoxypyrido[2,3-d]pyrimidin-7-one
CID 58395704
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-[3-[[[(3S)-3-hydroxybutyl]-methylamino]methyl]anilino]-8-methoxypyrido[2,3-d]pyrimidin-7-one
CID 71103525
6-(2-chloro-6-fluorophenyl)-2-[3-(hydroxymethyl)-4-piperazin-1-ylanilino]-8-methoxypyrido[2,3-d]pyrimidin-7-one
CID 58395708
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

Frequently Asked Questions

What is the IUPAC name of 6-(2,6-dichlorophenyl)-2-[4-(hydroxyiminomethyl)anilino]-8-methoxypyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-(2,6-dichlorophenyl)-2-[4-(hydroxyiminomethyl)anilino]-8-methoxypyrido[2,3-d]pyrimidin-7-one (CID 76775743) is 6-(2,6-dichlorophenyl)-2-[4-(hydroxyiminomethyl)anilino]-8-methoxypyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-(2,6-dichlorophenyl)-2-[4-(hydroxyiminomethyl)anilino]-8-methoxypyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-(2,6-dichlorophenyl)-2-[4-(hydroxyiminomethyl)anilino]-8-methoxypyrido[2,3-d]pyrimidin-7-one is COn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(C=NO)cc3)nc21.
What is the InChIKey of 6-(2,6-dichlorophenyl)-2-[4-(hydroxyiminomethyl)anilino]-8-methoxypyrido[2,3-d]pyrimidin-7-one?
The InChIKey is DNFBINVPQOBKPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2N5O3/c1-31-28-19-13(9-15(20(28)29)18-16(22)3-2-4-17(18)23)11-24-21(27-19)26-14-7-5-12(6-8-14)10-25-30/h2-11,30H,1H3,(H,24,26,27).
What are the key properties of 6-(2,6-dichlorophenyl)-2-[4-(hydroxyiminomethyl)anilino]-8-methoxypyrido[2,3-d]pyrimidin-7-one?
6-(2,6-dichlorophenyl)-2-[4-(hydroxyiminomethyl)anilino]-8-methoxypyrido[2,3-d]pyrimidin-7-one has a molecular weight of 456.29 g/mol, XLogP of 4.38, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,6-dichlorophenyl)-2-[4-(hydroxyiminomethyl)anilino]-8-methoxypyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 76775743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).