N-[[3-[4-(2-methoxypyrimidin-5-yl)-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide

C21H24F3N5O3 — CID 155883372

IUPACN-[[3-[4-(2-methoxypyrimidin-5-yl)-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide
SMILESCOc1ncc(C2CC(=O)NC(c3cc(CNC(=O)C(C)C)ccc3C(F)(F)F)N2)cn1
InChIInChI=1S/C21H24F3N5O3/c1-11(2)19(31)25-8-12-4-5-15(21(22,23)24)14(6-12)18-28-16(7-17(30)29-18)13-9-26-20(32-3)27-10-13/h4-6,9-11,16,18,28H,7-8H2,1-3H3,(H,25,31)(H,29,30)
InChIKeyYOKOYSVAPGRMLY-UHFFFAOYSA-N
MW451.45 g/mol
LogP2.63
Rot. Bonds6

About N-[[3-[4-(2-methoxypyrimidin-5-yl)-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide

N-[[3-[4-(2-methoxypyrimidin-5-yl)-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide (PubChem CID 155883372) has the molecular formula C21H24F3N5O3 and a molecular weight of 451.45 g/mol. Its IUPAC name is N-[[3-[4-(2-methoxypyrimidin-5-yl)-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[[3-[4-(2-methoxypyrimidin-5-yl)-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide
PubChem CID155883372
Molecular FormulaC21H24F3N5O3
Molecular Weight451.45 g/mol
Exact Mass451.18
IUPAC NameN-[[3-[4-(2-methoxypyrimidin-5-yl)-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide
SMILESCOc1ncc(C2CC(=O)NC(c3cc(CNC(=O)C(C)C)ccc3C(F)(F)F)N2)cn1
InChIInChI=1S/C21H24F3N5O3/c1-11(2)19(31)25-8-12-4-5-15(21(22,23)24)14(6-12)18-28-16(7-17(30)29-18)13-9-26-20(32-3)27-10-13/h4-6,9-11,16,18,28H,7-8H2,1-3H3,(H,25,31)(H,29,30)
InChIKeyYOKOYSVAPGRMLY-UHFFFAOYSA-N
XLogP2.63
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.45
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-(2-methoxypyrimidin-5-yl)-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide?
The IUPAC name of N-[[3-[4-(2-methoxypyrimidin-5-yl)-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide (CID 155883372) is N-[[3-[4-(2-methoxypyrimidin-5-yl)-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide.
What is the SMILES notation for N-[[3-[4-(2-methoxypyrimidin-5-yl)-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide?
The canonical SMILES for N-[[3-[4-(2-methoxypyrimidin-5-yl)-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide is COc1ncc(C2CC(=O)NC(c3cc(CNC(=O)C(C)C)ccc3C(F)(F)F)N2)cn1.
What is the InChIKey of N-[[3-[4-(2-methoxypyrimidin-5-yl)-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide?
The InChIKey is YOKOYSVAPGRMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N5O3/c1-11(2)19(31)25-8-12-4-5-15(21(22,23)24)14(6-12)18-28-16(7-17(30)29-18)13-9-26-20(32-3)27-10-13/h4-6,9-11,16,18,28H,7-8H2,1-3H3,(H,25,31)(H,29,30).
What are the key properties of N-[[3-[4-(2-methoxypyrimidin-5-yl)-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide?
N-[[3-[4-(2-methoxypyrimidin-5-yl)-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide has a molecular weight of 451.45 g/mol, XLogP of 2.63, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[4-(2-methoxypyrimidin-5-yl)-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide is sourced from PubChem (CID 155883372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).