N-(4-bromo-3-methylphenyl)-2-[2,4-dioxo-3-(2-phenylethyl)pteridin-1-yl]acetamide

C23H20BrN5O3 — CID 53062947

IUPACN-(4-bromo-3-methylphenyl)-2-[2,4-dioxo-3-(2-phenylethyl)pteridin-1-yl]acetamide
SMILESCc1cc(NC(=O)Cn2c(=O)n(CCc3ccccc3)c(=O)c3nccnc32)ccc1Br
InChIInChI=1S/C23H20BrN5O3/c1-15-13-17(7-8-18(15)24)27-19(30)14-29-21-20(25-10-11-26-21)22(31)28(23(29)32)12-9-16-5-3-2-4-6-16/h2-8,10-11,13H,9,12,14H2,1H3,(H,27,30)
InChIKeyBGVTXULHVPPIMC-UHFFFAOYSA-N
MW494.35 g/mol
LogP2.91
Rot. Bonds6

About N-(4-bromo-3-methylphenyl)-2-[2,4-dioxo-3-(2-phenylethyl)pteridin-1-yl]acetamide

N-(4-bromo-3-methylphenyl)-2-[2,4-dioxo-3-(2-phenylethyl)pteridin-1-yl]acetamide (PubChem CID 53062947) has the molecular formula C23H20BrN5O3 and a molecular weight of 494.35 g/mol. Its IUPAC name is N-(4-bromo-3-methylphenyl)-2-[2,4-dioxo-3-(2-phenylethyl)pteridin-1-yl]acetamide.

Molecular Properties

Compound NameN-(4-bromo-3-methylphenyl)-2-[2,4-dioxo-3-(2-phenylethyl)pteridin-1-yl]acetamide
PubChem CID53062947
Molecular FormulaC23H20BrN5O3
Molecular Weight494.35 g/mol
Exact Mass493.07
IUPAC NameN-(4-bromo-3-methylphenyl)-2-[2,4-dioxo-3-(2-phenylethyl)pteridin-1-yl]acetamide
SMILESCc1cc(NC(=O)Cn2c(=O)n(CCc3ccccc3)c(=O)c3nccnc32)ccc1Br
InChIInChI=1S/C23H20BrN5O3/c1-15-13-17(7-8-18(15)24)27-19(30)14-29-21-20(25-10-11-26-21)22(31)28(23(29)32)12-9-16-5-3-2-4-6-16/h2-8,10-11,13H,9,12,14H2,1H3,(H,27,30)
InChIKeyBGVTXULHVPPIMC-UHFFFAOYSA-N
XLogP2.91
TPSA98.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.35
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3,4-difluorophenyl)-2-[2,4-dioxo-3-(2-phenylethyl)pteridin-1-yl]acetamide
CID 53062935
2-[2,4-dioxo-3-(2-phenylethyl)pteridin-1-yl]-N-(4-methoxyphenyl)acetamide
CID 53062936
2-[2,4-dioxo-3-(2-phenylethyl)pteridin-1-yl]-N-(5-fluoro-2-methylphenyl)acetamide
CID 53062944
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-(pyridin-4-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]acetamide
CID 16951989
2-[2,4-dioxo-3-(2-phenylethyl)pyrido[3,2-d]pyrimidin-1-yl]-N-(4-methylphenyl)acetamide
CID 27505529
N-(2,4-dimethoxyphenyl)-2-[2,4-dioxo-3-(2-phenylethyl)pteridin-1-yl]acetamide
CID 53062932
N-cyclopentyl-2-[2,4-dioxo-3-(2-phenylethyl)pteridin-1-yl]acetamide
CID 53062959
N-(3,4-dimethoxyphenyl)-2-[2,4-dioxo-3-(2-phenylethyl)pyrido[3,2-d]pyrimidin-1-yl]acetamide
CID 41240638
N-(4-bromo-3-methylphenyl)-2-[2,4-dioxo-3-(pyridin-2-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]acetamide
CID 16951760
2-[2,4-dioxo-3-(2-phenylethyl)pteridin-1-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 53062953
2-(3-benzyl-2,4-dioxopteridin-1-yl)-N-(3-methylsulfanylphenyl)acetamide
CID 53062713

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methylphenyl)-2-[2,4-dioxo-3-(2-phenylethyl)pteridin-1-yl]acetamide?
The IUPAC name of N-(4-bromo-3-methylphenyl)-2-[2,4-dioxo-3-(2-phenylethyl)pteridin-1-yl]acetamide (CID 53062947) is N-(4-bromo-3-methylphenyl)-2-[2,4-dioxo-3-(2-phenylethyl)pteridin-1-yl]acetamide.
What is the SMILES notation for N-(4-bromo-3-methylphenyl)-2-[2,4-dioxo-3-(2-phenylethyl)pteridin-1-yl]acetamide?
The canonical SMILES for N-(4-bromo-3-methylphenyl)-2-[2,4-dioxo-3-(2-phenylethyl)pteridin-1-yl]acetamide is Cc1cc(NC(=O)Cn2c(=O)n(CCc3ccccc3)c(=O)c3nccnc32)ccc1Br.
What is the InChIKey of N-(4-bromo-3-methylphenyl)-2-[2,4-dioxo-3-(2-phenylethyl)pteridin-1-yl]acetamide?
The InChIKey is BGVTXULHVPPIMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrN5O3/c1-15-13-17(7-8-18(15)24)27-19(30)14-29-21-20(25-10-11-26-21)22(31)28(23(29)32)12-9-16-5-3-2-4-6-16/h2-8,10-11,13H,9,12,14H2,1H3,(H,27,30).
What are the key properties of N-(4-bromo-3-methylphenyl)-2-[2,4-dioxo-3-(2-phenylethyl)pteridin-1-yl]acetamide?
N-(4-bromo-3-methylphenyl)-2-[2,4-dioxo-3-(2-phenylethyl)pteridin-1-yl]acetamide has a molecular weight of 494.35 g/mol, XLogP of 2.91, 6 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-(2-phenylethyl)pteridin-1-yl]acetamide is sourced from PubChem (CID 53062947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).