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

C22H20F2N4O3 — CID 171099273

IUPACN-[1-[5-fluoro-4-(methylamino)-2-oxopyrimidin-1-yl]-2-(3-fluoro-4-methylphenyl)-2-oxoethyl]-3-methylbenzamide
SMILESCNc1nc(=O)n(C(NC(=O)c2cccc(C)c2)C(=O)c2ccc(C)c(F)c2)cc1F
InChIInChI=1S/C22H20F2N4O3/c1-12-5-4-6-15(9-12)21(30)27-20(18(29)14-8-7-13(2)16(23)10-14)28-11-17(24)19(25-3)26-22(28)31/h4-11,20H,1-3H3,(H,27,30)(H,25,26,31)
InChIKeyISOGOWZHQYYNLO-UHFFFAOYSA-N
MW426.42 g/mol
LogP2.99
Rot. Bonds6

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

N-[1-[5-fluoro-4-(methylamino)-2-oxopyrimidin-1-yl]-2-(3-fluoro-4-methylphenyl)-2-oxoethyl]-3-methylbenzamide (PubChem CID 171099273) has the molecular formula C22H20F2N4O3 and a molecular weight of 426.42 g/mol. Its IUPAC name is N-[1-[5-fluoro-4-(methylamino)-2-oxopyrimidin-1-yl]-2-(3-fluoro-4-methylphenyl)-2-oxoethyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[1-[5-fluoro-4-(methylamino)-2-oxopyrimidin-1-yl]-2-(3-fluoro-4-methylphenyl)-2-oxoethyl]-3-methylbenzamide
PubChem CID171099273
Molecular FormulaC22H20F2N4O3
Molecular Weight426.42 g/mol
Exact Mass426.15
IUPAC NameN-[1-[5-fluoro-4-(methylamino)-2-oxopyrimidin-1-yl]-2-(3-fluoro-4-methylphenyl)-2-oxoethyl]-3-methylbenzamide
SMILESCNc1nc(=O)n(C(NC(=O)c2cccc(C)c2)C(=O)c2ccc(C)c(F)c2)cc1F
InChIInChI=1S/C22H20F2N4O3/c1-12-5-4-6-15(9-12)21(30)27-20(18(29)14-8-7-13(2)16(23)10-14)28-11-17(24)19(25-3)26-22(28)31/h4-11,20H,1-3H3,(H,27,30)(H,25,26,31)
InChIKeyISOGOWZHQYYNLO-UHFFFAOYSA-N
XLogP2.99
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.42
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[5-fluoro-4-(methylamino)-2-oxopyrimidin-1-yl]-2-(3-fluoro-4-methylphenyl)-2-oxoethyl]-3-methylbenzamide?
The IUPAC name of N-[1-[5-fluoro-4-(methylamino)-2-oxopyrimidin-1-yl]-2-(3-fluoro-4-methylphenyl)-2-oxoethyl]-3-methylbenzamide (CID 171099273) is N-[1-[5-fluoro-4-(methylamino)-2-oxopyrimidin-1-yl]-2-(3-fluoro-4-methylphenyl)-2-oxoethyl]-3-methylbenzamide.
What is the SMILES notation for N-[1-[5-fluoro-4-(methylamino)-2-oxopyrimidin-1-yl]-2-(3-fluoro-4-methylphenyl)-2-oxoethyl]-3-methylbenzamide?
The canonical SMILES for N-[1-[5-fluoro-4-(methylamino)-2-oxopyrimidin-1-yl]-2-(3-fluoro-4-methylphenyl)-2-oxoethyl]-3-methylbenzamide is CNc1nc(=O)n(C(NC(=O)c2cccc(C)c2)C(=O)c2ccc(C)c(F)c2)cc1F.
What is the InChIKey of N-[1-[5-fluoro-4-(methylamino)-2-oxopyrimidin-1-yl]-2-(3-fluoro-4-methylphenyl)-2-oxoethyl]-3-methylbenzamide?
The InChIKey is ISOGOWZHQYYNLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N4O3/c1-12-5-4-6-15(9-12)21(30)27-20(18(29)14-8-7-13(2)16(23)10-14)28-11-17(24)19(25-3)26-22(28)31/h4-11,20H,1-3H3,(H,27,30)(H,25,26,31).
What are the key properties of N-[1-[5-fluoro-4-(methylamino)-2-oxopyrimidin-1-yl]-2-(3-fluoro-4-methylphenyl)-2-oxoethyl]-3-methylbenzamide?
N-[1-[5-fluoro-4-(methylamino)-2-oxopyrimidin-1-yl]-2-(3-fluoro-4-methylphenyl)-2-oxoethyl]-3-methylbenzamide has a molecular weight of 426.42 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-fluoro-4-(methylamino)-2-oxopyrimidin-1-yl]-2-(3-fluoro-4-methylphenyl)-2-oxoethyl]-3-methylbenzamide is sourced from PubChem (CID 171099273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).