3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]propanamide

C14H21F3N4O3 — CID 55720354

IUPAC3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]propanamide
SMILESCc1[nH]c(=O)[nH]c(=O)c1CCC(=O)NCCCN(C)CC(F)(F)F
InChIInChI=1S/C14H21F3N4O3/c1-9-10(12(23)20-13(24)19-9)4-5-11(22)18-6-3-7-21(2)8-14(15,16)17/h3-8H2,1-2H3,(H,18,22)(H2,19,20,23,24)
InChIKeyIWKDMRZLENAMBD-UHFFFAOYSA-N
MW350.34 g/mol
LogP0.30
Rot. Bonds8

About 3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]propanamide

3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]propanamide (PubChem CID 55720354) has the molecular formula C14H21F3N4O3 and a molecular weight of 350.34 g/mol. Its IUPAC name is 3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]propanamide.

Molecular Properties

Compound Name3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]propanamide
PubChem CID55720354
Molecular FormulaC14H21F3N4O3
Molecular Weight350.34 g/mol
Exact Mass350.16
IUPAC Name3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]propanamide
SMILESCc1[nH]c(=O)[nH]c(=O)c1CCC(=O)NCCCN(C)CC(F)(F)F
InChIInChI=1S/C14H21F3N4O3/c1-9-10(12(23)20-13(24)19-9)4-5-11(22)18-6-3-7-21(2)8-14(15,16)17/h3-8H2,1-2H3,(H,18,22)(H2,19,20,23,24)
InChIKeyIWKDMRZLENAMBD-UHFFFAOYSA-N
XLogP0.30
TPSA98.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.34
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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-[methyl(2,2,2-trifluoroethyl)amino]propyl]propanamide?
The IUPAC name of 3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]propanamide (CID 55720354) is 3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]propanamide.
What is the SMILES notation for 3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]propanamide?
The canonical SMILES for 3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]propanamide is Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)NCCCN(C)CC(F)(F)F.
What is the InChIKey of 3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]propanamide?
The InChIKey is IWKDMRZLENAMBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N4O3/c1-9-10(12(23)20-13(24)19-9)4-5-11(22)18-6-3-7-21(2)8-14(15,16)17/h3-8H2,1-2H3,(H,18,22)(H2,19,20,23,24).
What are the key properties of 3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]propanamide?
3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]propanamide has a molecular weight of 350.34 g/mol, XLogP of 0.30, 8 rotatable bonds, 3 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-[methyl(2,2,2-trifluoroethyl)amino]propyl]propanamide is sourced from PubChem (CID 55720354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).