N-(4-bromo-3-methylphenyl)-2-[2,4-dioxo-3-(pyridin-4-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]acetamide

C22H18BrN5O3 — CID 16951989

IUPACN-(4-bromo-3-methylphenyl)-2-[2,4-dioxo-3-(pyridin-4-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]acetamide
SMILESCc1cc(NC(=O)Cn2c(=O)n(Cc3ccncc3)c(=O)c3ncccc32)ccc1Br
InChIInChI=1S/C22H18BrN5O3/c1-14-11-16(4-5-17(14)23)26-19(29)13-27-18-3-2-8-25-20(18)21(30)28(22(27)31)12-15-6-9-24-10-7-15/h2-11H,12-13H2,1H3,(H,26,29)
InChIKeyKTAQXSSWJJDPFQ-UHFFFAOYSA-N
MW480.32 g/mol
LogP2.71
Rot. Bonds5

About N-(4-bromo-3-methylphenyl)-2-[2,4-dioxo-3-(pyridin-4-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]acetamide

N-(4-bromo-3-methylphenyl)-2-[2,4-dioxo-3-(pyridin-4-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]acetamide (PubChem CID 16951989) has the molecular formula C22H18BrN5O3 and a molecular weight of 480.32 g/mol. Its IUPAC name is N-(4-bromo-3-methylphenyl)-2-[2,4-dioxo-3-(pyridin-4-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]acetamide.

Molecular Properties

Compound NameN-(4-bromo-3-methylphenyl)-2-[2,4-dioxo-3-(pyridin-4-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]acetamide
PubChem CID16951989
Molecular FormulaC22H18BrN5O3
Molecular Weight480.32 g/mol
Exact Mass479.06
IUPAC NameN-(4-bromo-3-methylphenyl)-2-[2,4-dioxo-3-(pyridin-4-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]acetamide
SMILESCc1cc(NC(=O)Cn2c(=O)n(Cc3ccncc3)c(=O)c3ncccc32)ccc1Br
InChIInChI=1S/C22H18BrN5O3/c1-14-11-16(4-5-17(14)23)26-19(29)13-27-18-3-2-8-25-20(18)21(30)28(22(27)31)12-15-6-9-24-10-7-15/h2-11H,12-13H2,1H3,(H,26,29)
InChIKeyKTAQXSSWJJDPFQ-UHFFFAOYSA-N
XLogP2.71
TPSA98.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.32
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-bromo-3-methylphenyl)-2-[2,4-dioxo-3-(pyridin-2-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]acetamide
CID 16951760
N-(3-chloro-4-methylphenyl)-2-[2,4-dioxo-3-(pyridin-4-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]acetamide
CID 16952012
2-[3-[(4-fluorophenyl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]-N-(4-methylphenyl)acetamide
CID 27505531
N-(2,5-dichlorophenyl)-2-[2,4-dioxo-3-(pyridin-4-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]acetamide
CID 16951972
N-(3-chloro-4-methylphenyl)-2-[2,4-dioxo-3-(pyridin-2-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]acetamide
CID 16951783
2-[3-[(4-methylphenyl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 41240407
2-[2,4-dioxo-3-(pyridin-4-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]acetamide
CID 16951992
N-(3-chloro-4-methylphenyl)-2-[2,4-dioxo-3-(2-phenylethyl)pyrido[3,2-d]pyrimidin-1-yl]acetamide
CID 41240709
N-(4-bromo-3-methylphenyl)-2-[2,4-dioxo-3-(2-phenylethyl)pteridin-1-yl]acetamide
CID 53062947
1-[2-(4-methylphenyl)-2-oxoethyl]-3-(pyridin-4-ylmethyl)pyrido[3,2-d]pyrimidine-2,4-dione
CID 16951955
2-[3-[(4-methylphenyl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]-N-(3-nitrophenyl)acetamide
CID 41240408
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[2,4-dioxo-3-(pyridin-4-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]acetamide
CID 16952025

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methylphenyl)-2-[2,4-dioxo-3-(pyridin-4-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]acetamide?
The IUPAC name of N-(4-bromo-3-methylphenyl)-2-[2,4-dioxo-3-(pyridin-4-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]acetamide (CID 16951989) is N-(4-bromo-3-methylphenyl)-2-[2,4-dioxo-3-(pyridin-4-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]acetamide.
What is the SMILES notation for N-(4-bromo-3-methylphenyl)-2-[2,4-dioxo-3-(pyridin-4-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]acetamide?
The canonical SMILES for N-(4-bromo-3-methylphenyl)-2-[2,4-dioxo-3-(pyridin-4-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]acetamide is Cc1cc(NC(=O)Cn2c(=O)n(Cc3ccncc3)c(=O)c3ncccc32)ccc1Br.
What is the InChIKey of N-(4-bromo-3-methylphenyl)-2-[2,4-dioxo-3-(pyridin-4-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]acetamide?
The InChIKey is KTAQXSSWJJDPFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrN5O3/c1-14-11-16(4-5-17(14)23)26-19(29)13-27-18-3-2-8-25-20(18)21(30)28(22(27)31)12-15-6-9-24-10-7-15/h2-11H,12-13H2,1H3,(H,26,29).
What are the key properties of N-(4-bromo-3-methylphenyl)-2-[2,4-dioxo-3-(pyridin-4-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]acetamide?
N-(4-bromo-3-methylphenyl)-2-[2,4-dioxo-3-(pyridin-4-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]acetamide has a molecular weight of 480.32 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methylphenyl)-2-[2,4-dioxo-3-(pyridin-4-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]acetamide is sourced from PubChem (CID 16951989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).