N-[2-(3,4-difluorophenyl)-1-[5-fluoro-4-(methylamino)-2-oxopyrimidin-1-yl]-2-oxoethyl]-3-methylbenzamide

C21H17F3N4O3 — CID 171099254

IUPACN-[2-(3,4-difluorophenyl)-1-[5-fluoro-4-(methylamino)-2-oxopyrimidin-1-yl]-2-oxoethyl]-3-methylbenzamide
SMILESCNc1nc(=O)n(C(NC(=O)c2cccc(C)c2)C(=O)c2ccc(F)c(F)c2)cc1F
InChIInChI=1S/C21H17F3N4O3/c1-11-4-3-5-13(8-11)20(30)27-19(17(29)12-6-7-14(22)15(23)9-12)28-10-16(24)18(25-2)26-21(28)31/h3-10,19H,1-2H3,(H,27,30)(H,25,26,31)
InChIKeyUFQHLASKPBTXHG-UHFFFAOYSA-N
MW430.39 g/mol
LogP2.82
Rot. Bonds6

About N-[2-(3,4-difluorophenyl)-1-[5-fluoro-4-(methylamino)-2-oxopyrimidin-1-yl]-2-oxoethyl]-3-methylbenzamide

N-[2-(3,4-difluorophenyl)-1-[5-fluoro-4-(methylamino)-2-oxopyrimidin-1-yl]-2-oxoethyl]-3-methylbenzamide (PubChem CID 171099254) has the molecular formula C21H17F3N4O3 and a molecular weight of 430.39 g/mol. Its IUPAC name is N-[2-(3,4-difluorophenyl)-1-[5-fluoro-4-(methylamino)-2-oxopyrimidin-1-yl]-2-oxoethyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[2-(3,4-difluorophenyl)-1-[5-fluoro-4-(methylamino)-2-oxopyrimidin-1-yl]-2-oxoethyl]-3-methylbenzamide
PubChem CID171099254
Molecular FormulaC21H17F3N4O3
Molecular Weight430.39 g/mol
Exact Mass430.13
IUPAC NameN-[2-(3,4-difluorophenyl)-1-[5-fluoro-4-(methylamino)-2-oxopyrimidin-1-yl]-2-oxoethyl]-3-methylbenzamide
SMILESCNc1nc(=O)n(C(NC(=O)c2cccc(C)c2)C(=O)c2ccc(F)c(F)c2)cc1F
InChIInChI=1S/C21H17F3N4O3/c1-11-4-3-5-13(8-11)20(30)27-19(17(29)12-6-7-14(22)15(23)9-12)28-10-16(24)18(25-2)26-21(28)31/h3-10,19H,1-2H3,(H,27,30)(H,25,26,31)
InChIKeyUFQHLASKPBTXHG-UHFFFAOYSA-N
XLogP2.82
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.39
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-difluorophenyl)-1-[5-fluoro-4-(methylamino)-2-oxopyrimidin-1-yl]-2-oxoethyl]-3-methylbenzamide?
The IUPAC name of N-[2-(3,4-difluorophenyl)-1-[5-fluoro-4-(methylamino)-2-oxopyrimidin-1-yl]-2-oxoethyl]-3-methylbenzamide (CID 171099254) is N-[2-(3,4-difluorophenyl)-1-[5-fluoro-4-(methylamino)-2-oxopyrimidin-1-yl]-2-oxoethyl]-3-methylbenzamide.
What is the SMILES notation for N-[2-(3,4-difluorophenyl)-1-[5-fluoro-4-(methylamino)-2-oxopyrimidin-1-yl]-2-oxoethyl]-3-methylbenzamide?
The canonical SMILES for N-[2-(3,4-difluorophenyl)-1-[5-fluoro-4-(methylamino)-2-oxopyrimidin-1-yl]-2-oxoethyl]-3-methylbenzamide is CNc1nc(=O)n(C(NC(=O)c2cccc(C)c2)C(=O)c2ccc(F)c(F)c2)cc1F.
What is the InChIKey of N-[2-(3,4-difluorophenyl)-1-[5-fluoro-4-(methylamino)-2-oxopyrimidin-1-yl]-2-oxoethyl]-3-methylbenzamide?
The InChIKey is UFQHLASKPBTXHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O3/c1-11-4-3-5-13(8-11)20(30)27-19(17(29)12-6-7-14(22)15(23)9-12)28-10-16(24)18(25-2)26-21(28)31/h3-10,19H,1-2H3,(H,27,30)(H,25,26,31).
What are the key properties of N-[2-(3,4-difluorophenyl)-1-[5-fluoro-4-(methylamino)-2-oxopyrimidin-1-yl]-2-oxoethyl]-3-methylbenzamide?
N-[2-(3,4-difluorophenyl)-1-[5-fluoro-4-(methylamino)-2-oxopyrimidin-1-yl]-2-oxoethyl]-3-methylbenzamide has a molecular weight of 430.39 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-difluorophenyl)-1-[5-fluoro-4-(methylamino)-2-oxopyrimidin-1-yl]-2-oxoethyl]-3-methylbenzamide is sourced from PubChem (CID 171099254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).