N-[(3-bromo-5-fluorophenyl)methyl]-1-ethyl-2,4-dioxo-7-propan-2-ylpyrido[2,3-d]pyrimidine-5-carboxamide

C20H20BrFN4O3 — CID 55978596

IUPACN-[(3-bromo-5-fluorophenyl)methyl]-1-ethyl-2,4-dioxo-7-propan-2-ylpyrido[2,3-d]pyrimidine-5-carboxamide
SMILESCCn1c(=O)[nH]c(=O)c2c(C(=O)NCc3cc(F)cc(Br)c3)cc(C(C)C)nc21
InChIInChI=1S/C20H20BrFN4O3/c1-4-26-17-16(19(28)25-20(26)29)14(8-15(24-17)10(2)3)18(27)23-9-11-5-12(21)7-13(22)6-11/h5-8,10H,4,9H2,1-3H3,(H,23,27)(H,25,28,29)
InChIKeyXKQIAERSYAQDRO-UHFFFAOYSA-N
MW463.31 g/mol
LogP3.06
Rot. Bonds5

About N-[(3-bromo-5-fluorophenyl)methyl]-1-ethyl-2,4-dioxo-7-propan-2-ylpyrido[2,3-d]pyrimidine-5-carboxamide

N-[(3-bromo-5-fluorophenyl)methyl]-1-ethyl-2,4-dioxo-7-propan-2-ylpyrido[2,3-d]pyrimidine-5-carboxamide (PubChem CID 55978596) has the molecular formula C20H20BrFN4O3 and a molecular weight of 463.31 g/mol. Its IUPAC name is N-[(3-bromo-5-fluorophenyl)methyl]-1-ethyl-2,4-dioxo-7-propan-2-ylpyrido[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(3-bromo-5-fluorophenyl)methyl]-1-ethyl-2,4-dioxo-7-propan-2-ylpyrido[2,3-d]pyrimidine-5-carboxamide
PubChem CID55978596
Molecular FormulaC20H20BrFN4O3
Molecular Weight463.31 g/mol
Exact Mass462.07
IUPAC NameN-[(3-bromo-5-fluorophenyl)methyl]-1-ethyl-2,4-dioxo-7-propan-2-ylpyrido[2,3-d]pyrimidine-5-carboxamide
SMILESCCn1c(=O)[nH]c(=O)c2c(C(=O)NCc3cc(F)cc(Br)c3)cc(C(C)C)nc21
InChIInChI=1S/C20H20BrFN4O3/c1-4-26-17-16(19(28)25-20(26)29)14(8-15(24-17)10(2)3)18(27)23-9-11-5-12(21)7-13(22)6-11/h5-8,10H,4,9H2,1-3H3,(H,23,27)(H,25,28,29)
InChIKeyXKQIAERSYAQDRO-UHFFFAOYSA-N
XLogP3.06
TPSA96.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.31
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(3-bromo-5-fluorophenyl)methyl]-1-ethyl-2,4-dioxo-7-propan-2-ylpyrido[2,3-d]pyrimidine-5-carboxamide with MolForge

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Related Compounds

1-ethyl-2,4-dioxo-7-propan-2-yl-N-(pyridin-3-ylmethyl)pyrido[2,3-d]pyrimidine-5-carboxamide
CID 39267700
N-(2-aminoethyl)-1-ethyl-2,4-dioxo-7-propan-2-ylpyrido[2,3-d]pyrimidine-5-carboxamide;dihydrochloride
CID 119384958
N-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-2,4-dioxo-7-propan-2-ylpyrido[2,3-d]pyrimidine-5-carboxamide
CID 55639059
1-ethyl-N-(4-methylpentyl)-2,4-dioxo-7-propan-2-ylpyrido[2,3-d]pyrimidine-5-carboxamide
CID 33077897
1-ethyl-N-(furan-2-ylmethyl)-2,4-dioxo-7-propan-2-ylpyrido[2,3-d]pyrimidine-5-carboxamide
CID 39266426
N-(3-bromophenyl)-1-ethyl-2,4-dioxo-7-propan-2-ylpyrido[2,3-d]pyrimidine-5-carboxamide
CID 39266984
1-ethyl-2,4-dioxo-7-propan-2-ylpyrido[2,3-d]pyrimidine-5-carboxylic acid
CID 18802061
N-(3,4-difluorophenyl)-1-ethyl-2,4-dioxo-7-propan-2-ylpyrido[2,3-d]pyrimidine-5-carboxamide
CID 39297501
1-ethyl-N-(5-fluoro-2-methylphenyl)-2,4-dioxo-7-propan-2-ylpyrido[2,3-d]pyrimidine-5-carboxamide
CID 39297586
N-(furan-3-ylmethyl)-2,4-dioxo-7-propan-2-yl-1-propylpyrido[2,3-d]pyrimidine-5-carboxamide
CID 55962585
1-ethyl-N-(2-fluoro-4-methylphenyl)-2,4-dioxo-7-propan-2-ylpyrido[2,3-d]pyrimidine-5-carboxamide
CID 39676348
N-[[6-(2,5-dimethylphenoxy)-3-pyridinyl]methyl]-1-ethyl-2,4-dioxo-7-propan-2-ylpyrido[2,3-d]pyrimidine-5-carboxamide
CID 55963151

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-fluorophenyl)methyl]-1-ethyl-2,4-dioxo-7-propan-2-ylpyrido[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of N-[(3-bromo-5-fluorophenyl)methyl]-1-ethyl-2,4-dioxo-7-propan-2-ylpyrido[2,3-d]pyrimidine-5-carboxamide (CID 55978596) is N-[(3-bromo-5-fluorophenyl)methyl]-1-ethyl-2,4-dioxo-7-propan-2-ylpyrido[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[(3-bromo-5-fluorophenyl)methyl]-1-ethyl-2,4-dioxo-7-propan-2-ylpyrido[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for N-[(3-bromo-5-fluorophenyl)methyl]-1-ethyl-2,4-dioxo-7-propan-2-ylpyrido[2,3-d]pyrimidine-5-carboxamide is CCn1c(=O)[nH]c(=O)c2c(C(=O)NCc3cc(F)cc(Br)c3)cc(C(C)C)nc21.
What is the InChIKey of N-[(3-bromo-5-fluorophenyl)methyl]-1-ethyl-2,4-dioxo-7-propan-2-ylpyrido[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is XKQIAERSYAQDRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrFN4O3/c1-4-26-17-16(19(28)25-20(26)29)14(8-15(24-17)10(2)3)18(27)23-9-11-5-12(21)7-13(22)6-11/h5-8,10H,4,9H2,1-3H3,(H,23,27)(H,25,28,29).
What are the key properties of N-[(3-bromo-5-fluorophenyl)methyl]-1-ethyl-2,4-dioxo-7-propan-2-ylpyrido[2,3-d]pyrimidine-5-carboxamide?
N-[(3-bromo-5-fluorophenyl)methyl]-1-ethyl-2,4-dioxo-7-propan-2-ylpyrido[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 463.31 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-5-fluorophenyl)methyl]-1-ethyl-2,4-dioxo-7-propan-2-ylpyrido[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 55978596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).