methyl 2-[1-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate

C22H15ClFN5O5 — CID 155901900

IUPACmethyl 2-[1-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1-n1c(=O)c2cccnc2n(CC(=O)Nc2ccc(Cl)cc2F)c1=O
InChIInChI=1S/C22H15ClFN5O5/c1-34-21(32)14-5-3-9-26-19(14)29-20(31)13-4-2-8-25-18(13)28(22(29)33)11-17(30)27-16-7-6-12(23)10-15(16)24/h2-10H,11H2,1H3,(H,27,30)
InChIKeyLOXRTPYZBUOFQK-UHFFFAOYSA-N
MW483.84 g/mol
LogP2.16
Rot. Bonds5

About methyl 2-[1-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate

methyl 2-[1-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate (PubChem CID 155901900) has the molecular formula C22H15ClFN5O5 and a molecular weight of 483.84 g/mol. Its IUPAC name is methyl 2-[1-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[1-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate
PubChem CID155901900
Molecular FormulaC22H15ClFN5O5
Molecular Weight483.84 g/mol
Exact Mass483.07
IUPAC Namemethyl 2-[1-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1-n1c(=O)c2cccnc2n(CC(=O)Nc2ccc(Cl)cc2F)c1=O
InChIInChI=1S/C22H15ClFN5O5/c1-34-21(32)14-5-3-9-26-19(14)29-20(31)13-4-2-8-25-18(13)28(22(29)33)11-17(30)27-16-7-6-12(23)10-15(16)24/h2-10H,11H2,1H3,(H,27,30)
InChIKeyLOXRTPYZBUOFQK-UHFFFAOYSA-N
XLogP2.16
TPSA125.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.84
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 2-[1-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate with MolForge

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Related Compounds

Methyl 2-[1-[(4-chlorophenyl)methyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate
CID 3238339
Methyl 2-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate
CID 15988226
Ethyl 5-chloro-6-(4-{[(3-chlorophenyl)amino]carbonyl}piperazin-1-yl)nicotinate
CID 23642329
Ethyl 5-chloro-6-(4-{[(3-methylphenyl)amino]carbonyl}piperazin-1-yl)nicotinate
CID 24751850
Ethyl 5-chloro-6-(4-{[(4-chlorophenyl)amino]carbonyl}piperazin-1-yl)nicotinate
CID 24751851
Ethyl 5-chloro-6-(4-{[(4-methylphenyl)amino]carbonyl}piperazin-1-yl)nicotinate
CID 24751998
Ethyl 6-[4-(anilinocarbonyl)piperazin-1-yl]-5-chloronicotinate
CID 54586076
3-{4-(Anilinocarbonyl)-1-[3-chloro-5-(ethoxycarbonyl)pyridin-2-yl]piperazin-2-yl}propanoic acid
CID 68842714
Methyl 2-[1-[2-(3-methylanilino)-2-oxoethyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate
CID 15988208
Ethyl 5-chloro-6-(4-{[(3,4-dichlorophenyl)amino]carbonyl}piperazin-1-yl)nicotinate
CID 24751575
Ethyl 5-chloro-6-(4-{[(4-fluorobenzyl)amino]carbonyl}piperazin-1-yl)nicotinate
CID 24751708
Ethyl 5-chloro-6-(4-{[(2-methylphenyl)amino]carbonyl}piperazin-1-yl)nicotinate
CID 24751999

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate?
The IUPAC name of methyl 2-[1-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate (CID 155901900) is methyl 2-[1-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[1-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-[1-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate is COC(=O)c1cccnc1-n1c(=O)c2cccnc2n(CC(=O)Nc2ccc(Cl)cc2F)c1=O.
What is the InChIKey of methyl 2-[1-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate?
The InChIKey is LOXRTPYZBUOFQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClFN5O5/c1-34-21(32)14-5-3-9-26-19(14)29-20(31)13-4-2-8-25-18(13)28(22(29)33)11-17(30)27-16-7-6-12(23)10-15(16)24/h2-10H,11H2,1H3,(H,27,30).
What are the key properties of methyl 2-[1-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate?
methyl 2-[1-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate has a molecular weight of 483.84 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate is sourced from PubChem (CID 155901900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).