N-(3,4-difluorophenyl)-2-[3-[(3-methoxyphenyl)methyl]-2,4-dioxopteridin-1-yl]acetamide

C22H17F2N5O4 — CID 53062899

IUPACN-(3,4-difluorophenyl)-2-[3-[(3-methoxyphenyl)methyl]-2,4-dioxopteridin-1-yl]acetamide
SMILESCOc1cccc(Cn2c(=O)c3nccnc3n(CC(=O)Nc3ccc(F)c(F)c3)c2=O)c1
InChIInChI=1S/C22H17F2N5O4/c1-33-15-4-2-3-13(9-15)11-29-21(31)19-20(26-8-7-25-19)28(22(29)32)12-18(30)27-14-5-6-16(23)17(24)10-14/h2-10H,11-12H2,1H3,(H,27,30)
InChIKeySEBCCBFUTUEMPW-UHFFFAOYSA-N
MW453.41 g/mol
LogP1.93
Rot. Bonds6

About N-(3,4-difluorophenyl)-2-[3-[(3-methoxyphenyl)methyl]-2,4-dioxopteridin-1-yl]acetamide

N-(3,4-difluorophenyl)-2-[3-[(3-methoxyphenyl)methyl]-2,4-dioxopteridin-1-yl]acetamide (PubChem CID 53062899) has the molecular formula C22H17F2N5O4 and a molecular weight of 453.41 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-2-[3-[(3-methoxyphenyl)methyl]-2,4-dioxopteridin-1-yl]acetamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-2-[3-[(3-methoxyphenyl)methyl]-2,4-dioxopteridin-1-yl]acetamide
PubChem CID53062899
Molecular FormulaC22H17F2N5O4
Molecular Weight453.41 g/mol
Exact Mass453.12
IUPAC NameN-(3,4-difluorophenyl)-2-[3-[(3-methoxyphenyl)methyl]-2,4-dioxopteridin-1-yl]acetamide
SMILESCOc1cccc(Cn2c(=O)c3nccnc3n(CC(=O)Nc3ccc(F)c(F)c3)c2=O)c1
InChIInChI=1S/C22H17F2N5O4/c1-33-15-4-2-3-13(9-15)11-29-21(31)19-20(26-8-7-25-19)28(22(29)32)12-18(30)27-14-5-6-16(23)17(24)10-14/h2-10H,11-12H2,1H3,(H,27,30)
InChIKeySEBCCBFUTUEMPW-UHFFFAOYSA-N
XLogP1.93
TPSA108.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.41
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[3-[(3-methoxyphenyl)methyl]-2,4-dioxopteridin-1-yl]-N-(2-methylphenyl)acetamide
CID 53062897
N-(2-methoxyphenyl)-2-[3-[(3-methoxyphenyl)methyl]-2,4-dioxopteridin-1-yl]acetamide
CID 53062913
2-[3-[(4-chlorophenyl)methyl]-2,4-dioxopteridin-1-yl]-N-(3,5-dimethoxyphenyl)acetamide
CID 53062744
N-(3,4-difluorophenyl)-2-[2,4-dioxo-3-(2-phenylethyl)pteridin-1-yl]acetamide
CID 53062935
2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopteridin-1-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 53062858
2-[3-[(4-chlorophenyl)methyl]-2,4-dioxopteridin-1-yl]-N-(3-methylphenyl)acetamide
CID 53062752
2-(3-benzyl-2,4-dioxopteridin-1-yl)-N-(3-methylsulfanylphenyl)acetamide
CID 53062713
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-[(3-methoxyphenyl)methyl]acetamide
CID 53062953
N-[(4-chlorophenyl)methyl]-2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopteridin-1-yl]acetamide
CID 53062872
2-(3-benzyl-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl)-N-(4-methoxyphenyl)acetamide
CID 20879680
methyl 2-(3-benzyl-2,4-dioxopteridin-1-yl)acetate
CID 95917303

Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-2-[3-[(3-methoxyphenyl)methyl]-2,4-dioxopteridin-1-yl]acetamide?
The IUPAC name of N-(3,4-difluorophenyl)-2-[3-[(3-methoxyphenyl)methyl]-2,4-dioxopteridin-1-yl]acetamide (CID 53062899) is N-(3,4-difluorophenyl)-2-[3-[(3-methoxyphenyl)methyl]-2,4-dioxopteridin-1-yl]acetamide.
What is the SMILES notation for N-(3,4-difluorophenyl)-2-[3-[(3-methoxyphenyl)methyl]-2,4-dioxopteridin-1-yl]acetamide?
The canonical SMILES for N-(3,4-difluorophenyl)-2-[3-[(3-methoxyphenyl)methyl]-2,4-dioxopteridin-1-yl]acetamide is COc1cccc(Cn2c(=O)c3nccnc3n(CC(=O)Nc3ccc(F)c(F)c3)c2=O)c1.
What is the InChIKey of N-(3,4-difluorophenyl)-2-[3-[(3-methoxyphenyl)methyl]-2,4-dioxopteridin-1-yl]acetamide?
The InChIKey is SEBCCBFUTUEMPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F2N5O4/c1-33-15-4-2-3-13(9-15)11-29-21(31)19-20(26-8-7-25-19)28(22(29)32)12-18(30)27-14-5-6-16(23)17(24)10-14/h2-10H,11-12H2,1H3,(H,27,30).
What are the key properties of N-(3,4-difluorophenyl)-2-[3-[(3-methoxyphenyl)methyl]-2,4-dioxopteridin-1-yl]acetamide?
N-(3,4-difluorophenyl)-2-[3-[(3-methoxyphenyl)methyl]-2,4-dioxopteridin-1-yl]acetamide has a molecular weight of 453.41 g/mol, XLogP of 1.93, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-2-[3-[(3-methoxyphenyl)methyl]-2,4-dioxopteridin-1-yl]acetamide is sourced from PubChem (CID 53062899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).