3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)-N-(3,3,3-trifluoro-2-hydroxypropyl)propanamide

C11H14F3N3O4 — CID 103726362

IUPAC3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)-N-(3,3,3-trifluoro-2-hydroxypropyl)propanamide
SMILESCc1[nH]c(=O)[nH]c(=O)c1CCC(=O)NCC(O)C(F)(F)F
InChIInChI=1S/C11H14F3N3O4/c1-5-6(9(20)17-10(21)16-5)2-3-8(19)15-4-7(18)11(12,13)14/h7,18H,2-4H2,1H3,(H,15,19)(H2,16,17,20,21)
InChIKeySMSZKTLVGGBWAW-UHFFFAOYSA-N
MW309.24 g/mol
LogP-0.66
Rot. Bonds5

About 3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)-N-(3,3,3-trifluoro-2-hydroxypropyl)propanamide

3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)-N-(3,3,3-trifluoro-2-hydroxypropyl)propanamide (PubChem CID 103726362) has the molecular formula C11H14F3N3O4 and a molecular weight of 309.24 g/mol. Its IUPAC name is 3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)-N-(3,3,3-trifluoro-2-hydroxypropyl)propanamide.

Molecular Properties

Compound Name3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)-N-(3,3,3-trifluoro-2-hydroxypropyl)propanamide
PubChem CID103726362
Molecular FormulaC11H14F3N3O4
Molecular Weight309.24 g/mol
Exact Mass309.09
IUPAC Name3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)-N-(3,3,3-trifluoro-2-hydroxypropyl)propanamide
SMILESCc1[nH]c(=O)[nH]c(=O)c1CCC(=O)NCC(O)C(F)(F)F
InChIInChI=1S/C11H14F3N3O4/c1-5-6(9(20)17-10(21)16-5)2-3-8(19)15-4-7(18)11(12,13)14/h7,18H,2-4H2,1H3,(H,15,19)(H2,16,17,20,21)
InChIKeySMSZKTLVGGBWAW-UHFFFAOYSA-N
XLogP-0.66
TPSA115.05 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.24
LogP ≤ 5-0.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)-N-(3,3,3-trifluoro-2-hydroxypropyl)propanamide?
The IUPAC name of 3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)-N-(3,3,3-trifluoro-2-hydroxypropyl)propanamide (CID 103726362) is 3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)-N-(3,3,3-trifluoro-2-hydroxypropyl)propanamide.
What is the SMILES notation for 3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)-N-(3,3,3-trifluoro-2-hydroxypropyl)propanamide?
The canonical SMILES for 3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)-N-(3,3,3-trifluoro-2-hydroxypropyl)propanamide is Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)NCC(O)C(F)(F)F.
What is the InChIKey of 3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)-N-(3,3,3-trifluoro-2-hydroxypropyl)propanamide?
The InChIKey is SMSZKTLVGGBWAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O4/c1-5-6(9(20)17-10(21)16-5)2-3-8(19)15-4-7(18)11(12,13)14/h7,18H,2-4H2,1H3,(H,15,19)(H2,16,17,20,21).
What are the key properties of 3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)-N-(3,3,3-trifluoro-2-hydroxypropyl)propanamide?
3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)-N-(3,3,3-trifluoro-2-hydroxypropyl)propanamide has a molecular weight of 309.24 g/mol, XLogP of -0.66, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)-N-(3,3,3-trifluoro-2-hydroxypropyl)propanamide is sourced from PubChem (CID 103726362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).