N-(1,3-benzodioxol-5-ylmethyl)-7-cyclopropyl-1-ethyl-N-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxamide

C22H22N4O5 — CID 39628079

IUPACN-(1,3-benzodioxol-5-ylmethyl)-7-cyclopropyl-1-ethyl-N-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxamide
SMILESCCn1c(=O)[nH]c(=O)c2c(C(=O)N(C)Cc3ccc4c(c3)OCO4)cc(C3CC3)nc21
InChIInChI=1S/C22H22N4O5/c1-3-26-19-18(20(27)24-22(26)29)14(9-15(23-19)13-5-6-13)21(28)25(2)10-12-4-7-16-17(8-12)31-11-30-16/h4,7-9,13H,3,5-6,10-11H2,1-2H3,(H,24,27,29)
InChIKeyXRXDZWDVUXXPQN-UHFFFAOYSA-N
MW422.44 g/mol
LogP1.98
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-7-cyclopropyl-1-ethyl-N-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-7-cyclopropyl-1-ethyl-N-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxamide (PubChem CID 39628079) has the molecular formula C22H22N4O5 and a molecular weight of 422.44 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-7-cyclopropyl-1-ethyl-N-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-7-cyclopropyl-1-ethyl-N-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxamide
PubChem CID39628079
Molecular FormulaC22H22N4O5
Molecular Weight422.44 g/mol
Exact Mass422.16
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-7-cyclopropyl-1-ethyl-N-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxamide
SMILESCCn1c(=O)[nH]c(=O)c2c(C(=O)N(C)Cc3ccc4c(c3)OCO4)cc(C3CC3)nc21
InChIInChI=1S/C22H22N4O5/c1-3-26-19-18(20(27)24-22(26)29)14(9-15(23-19)13-5-6-13)21(28)25(2)10-12-4-7-16-17(8-12)31-11-30-16/h4,7-9,13H,3,5-6,10-11H2,1-2H3,(H,24,27,29)
InChIKeyXRXDZWDVUXXPQN-UHFFFAOYSA-N
XLogP1.98
TPSA106.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-7-cyclopropyl-1-(2-methylpropyl)-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxamide
CID 39266452
7-cyclopropyl-1-ethyl-N-[2-(4-fluorophenoxy)ethyl]-N-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxamide
CID 39683908
(4-fluorophenyl)methyl 7-cyclopropyl-1-ethyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate
CID 71897602
3-[(7-cyclopropyl-2,4-dioxo-1-propylpyrido[2,3-d]pyrimidine-5-carbonyl)-methylamino]-2-methylpropanoic acid
CID 122111825
7-cyclopropyl-1-ethyl-N-[(4-fluoro-3-methylphenyl)methyl]-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxamide
CID 39697732
7-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,4-dioxo-1-propylpyrido[2,3-d]pyrimidine-5-carboxamide
CID 39266376
6-cyclopropyl-N,1-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]-3-oxo-2H-pyrazolo[3,4-b]pyridine-4-carboxamide
CID 39418495
5-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-7-cyclopropyl-1-ethylpyrido[2,3-d]pyrimidine-2,4-dione;dihydrochloride
CID 120814683
7-cyclopropyl-N-[1-(2-methoxyphenyl)ethyl]-N-methyl-2,4-dioxo-1-propylpyrido[2,3-d]pyrimidine-5-carboxamide
CID 55595228
7-cyclopropyl-1-ethyl-2,4-dioxo-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrido[2,3-d]pyrimidine-5-carboxamide
CID 55977632
2-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylquinoline-4-carboxamide
CID 31363966
N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-2-oxo-1H-pyridine-3-carboxamide
CID 24548625

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-7-cyclopropyl-1-ethyl-N-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-7-cyclopropyl-1-ethyl-N-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxamide (CID 39628079) is N-(1,3-benzodioxol-5-ylmethyl)-7-cyclopropyl-1-ethyl-N-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-7-cyclopropyl-1-ethyl-N-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-7-cyclopropyl-1-ethyl-N-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxamide is CCn1c(=O)[nH]c(=O)c2c(C(=O)N(C)Cc3ccc4c(c3)OCO4)cc(C3CC3)nc21.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-7-cyclopropyl-1-ethyl-N-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is XRXDZWDVUXXPQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O5/c1-3-26-19-18(20(27)24-22(26)29)14(9-15(23-19)13-5-6-13)21(28)25(2)10-12-4-7-16-17(8-12)31-11-30-16/h4,7-9,13H,3,5-6,10-11H2,1-2H3,(H,24,27,29).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-7-cyclopropyl-1-ethyl-N-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-7-cyclopropyl-1-ethyl-N-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 422.44 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-7-cyclopropyl-1-ethyl-N-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 39628079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).