N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-fluoro-N-(2-methoxyethyl)benzamide

C21H21FN4O4 — CID 2558908

IUPACN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-fluoro-N-(2-methoxyethyl)benzamide
SMILESCOCCN(C(=O)c1ccccc1F)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C21H21FN4O4/c1-30-12-11-25(20(28)15-9-5-6-10-16(15)22)17-18(23)26(21(29)24-19(17)27)13-14-7-3-2-4-8-14/h2-10H,11-13,23H2,1H3,(H,24,27,29)
InChIKeyDIUYNBMSZISSSL-UHFFFAOYSA-N
MW412.42 g/mol
LogP1.60
Rot. Bonds7

About N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-fluoro-N-(2-methoxyethyl)benzamide

N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-fluoro-N-(2-methoxyethyl)benzamide (PubChem CID 2558908) has the molecular formula C21H21FN4O4 and a molecular weight of 412.42 g/mol. Its IUPAC name is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-fluoro-N-(2-methoxyethyl)benzamide.

Molecular Properties

Compound NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-fluoro-N-(2-methoxyethyl)benzamide
PubChem CID2558908
Molecular FormulaC21H21FN4O4
Molecular Weight412.42 g/mol
Exact Mass412.15
IUPAC NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-fluoro-N-(2-methoxyethyl)benzamide
SMILESCOCCN(C(=O)c1ccccc1F)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C21H21FN4O4/c1-30-12-11-25(20(28)15-9-5-6-10-16(15)22)17-18(23)26(21(29)24-19(17)27)13-14-7-3-2-4-8-14/h2-10H,11-13,23H2,1H3,(H,24,27,29)
InChIKeyDIUYNBMSZISSSL-UHFFFAOYSA-N
XLogP1.60
TPSA110.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-fluoro-N-(2-methoxyethyl)benzamide?
The IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-fluoro-N-(2-methoxyethyl)benzamide (CID 2558908) is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-fluoro-N-(2-methoxyethyl)benzamide.
What is the SMILES notation for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-fluoro-N-(2-methoxyethyl)benzamide?
The canonical SMILES for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-fluoro-N-(2-methoxyethyl)benzamide is COCCN(C(=O)c1ccccc1F)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-fluoro-N-(2-methoxyethyl)benzamide?
The InChIKey is DIUYNBMSZISSSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O4/c1-30-12-11-25(20(28)15-9-5-6-10-16(15)22)17-18(23)26(21(29)24-19(17)27)13-14-7-3-2-4-8-14/h2-10H,11-13,23H2,1H3,(H,24,27,29).
What are the key properties of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-fluoro-N-(2-methoxyethyl)benzamide?
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-fluoro-N-(2-methoxyethyl)benzamide has a molecular weight of 412.42 g/mol, XLogP of 1.60, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-fluoro-N-(2-methoxyethyl)benzamide is sourced from PubChem (CID 2558908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).