N-[1-(4-chlorophenyl)pyrrolidin-3-yl]-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide

C20H20ClN5O3 — CID 138999464

IUPACN-[1-(4-chlorophenyl)pyrrolidin-3-yl]-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide
SMILESCn1c(=O)c2cc(C(=O)NC3CCN(c4ccc(Cl)cc4)C3)cnc2n(C)c1=O
InChIInChI=1S/C20H20ClN5O3/c1-24-17-16(19(28)25(2)20(24)29)9-12(10-22-17)18(27)23-14-7-8-26(11-14)15-5-3-13(21)4-6-15/h3-6,9-10,14H,7-8,11H2,1-2H3,(H,23,27)
InChIKeyMUQBXXQIGLDRFC-UHFFFAOYSA-N
MW413.87 g/mol
LogP1.29
Rot. Bonds3

About N-[1-(4-chlorophenyl)pyrrolidin-3-yl]-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide

N-[1-(4-chlorophenyl)pyrrolidin-3-yl]-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide (PubChem CID 138999464) has the molecular formula C20H20ClN5O3 and a molecular weight of 413.87 g/mol. Its IUPAC name is N-[1-(4-chlorophenyl)pyrrolidin-3-yl]-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-[1-(4-chlorophenyl)pyrrolidin-3-yl]-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide
PubChem CID138999464
Molecular FormulaC20H20ClN5O3
Molecular Weight413.87 g/mol
Exact Mass413.13
IUPAC NameN-[1-(4-chlorophenyl)pyrrolidin-3-yl]-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide
SMILESCn1c(=O)c2cc(C(=O)NC3CCN(c4ccc(Cl)cc4)C3)cnc2n(C)c1=O
InChIInChI=1S/C20H20ClN5O3/c1-24-17-16(19(28)25(2)20(24)29)9-12(10-22-17)18(27)23-14-7-8-26(11-14)15-5-3-13(21)4-6-15/h3-6,9-10,14H,7-8,11H2,1-2H3,(H,23,27)
InChIKeyMUQBXXQIGLDRFC-UHFFFAOYSA-N
XLogP1.29
TPSA89.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.87
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1,3-dimethyl-2,4-dioxo-N-[2-(4-phenylpiperazin-1-yl)ethyl]pyrido[2,3-d]pyrimidine-6-carboxamide
CID 30885393
N-[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]-1-methylpyrazole-4-carboxamide
CID 86783658
N-[2-(aminomethyl)cyclohexyl]-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide
CID 119609675
1,3-dimethyl-2,4-dioxo-N-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]pyrido[2,3-d]pyrimidine-6-carboxamide
CID 100842725
5,6-dichloro-N-(1-methylpyrrolidin-3-yl)pyridine-3-carboxamide
CID 54950034
1,3-dimethyl-2,4-dioxo-N-propan-2-ylpyrido[2,3-d]pyrimidine-6-carboxamide
CID 46517834
6-chloro-N-(1-methylpyrrolidin-3-yl)pyridine-3-carboxamide
CID 47375161
1,3-dimethyl-N-[4-(4-methylpiperazin-1-yl)butyl]-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide
CID 78867565
N-[cyclopropyl(phenyl)methyl]-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide
CID 42939132
N-butyl-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide
CID 46517831
N-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide
CID 46517821
tert-butyl N-[(3R)-1-(4-chlorophenyl)pyrrolidin-3-yl]carbamate
CID 178166297

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophenyl)pyrrolidin-3-yl]-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N-[1-(4-chlorophenyl)pyrrolidin-3-yl]-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide (CID 138999464) is N-[1-(4-chlorophenyl)pyrrolidin-3-yl]-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-[1-(4-chlorophenyl)pyrrolidin-3-yl]-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-[1-(4-chlorophenyl)pyrrolidin-3-yl]-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide is Cn1c(=O)c2cc(C(=O)NC3CCN(c4ccc(Cl)cc4)C3)cnc2n(C)c1=O.
What is the InChIKey of N-[1-(4-chlorophenyl)pyrrolidin-3-yl]-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is MUQBXXQIGLDRFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O3/c1-24-17-16(19(28)25(2)20(24)29)9-12(10-22-17)18(27)23-14-7-8-26(11-14)15-5-3-13(21)4-6-15/h3-6,9-10,14H,7-8,11H2,1-2H3,(H,23,27).
What are the key properties of N-[1-(4-chlorophenyl)pyrrolidin-3-yl]-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide?
N-[1-(4-chlorophenyl)pyrrolidin-3-yl]-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 413.87 g/mol, XLogP of 1.29, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chlorophenyl)pyrrolidin-3-yl]-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 138999464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).