2-[3-methoxypropyl(thiophen-2-ylmethyl)amino]-4-(trifluoromethyl)-1H-pyrimidin-6-one

C14H16F3N3O2S — CID 136741372

IUPAC2-[3-methoxypropyl(thiophen-2-ylmethyl)amino]-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCOCCCN(Cc1cccs1)c1nc(C(F)(F)F)cc(=O)[nH]1
InChIInChI=1S/C14H16F3N3O2S/c1-22-6-3-5-20(9-10-4-2-7-23-10)13-18-11(14(15,16)17)8-12(21)19-13/h2,4,7-8H,3,5-6,9H2,1H3,(H,18,19,21)
InChIKeyLPHGQUJDQJTSKG-UHFFFAOYSA-N
MW347.36 g/mol
LogP2.89
Rot. Bonds7

About 2-[3-methoxypropyl(thiophen-2-ylmethyl)amino]-4-(trifluoromethyl)-1H-pyrimidin-6-one

2-[3-methoxypropyl(thiophen-2-ylmethyl)amino]-4-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 136741372) has the molecular formula C14H16F3N3O2S and a molecular weight of 347.36 g/mol. Its IUPAC name is 2-[3-methoxypropyl(thiophen-2-ylmethyl)amino]-4-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[3-methoxypropyl(thiophen-2-ylmethyl)amino]-4-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID136741372
Molecular FormulaC14H16F3N3O2S
Molecular Weight347.36 g/mol
Exact Mass347.09
IUPAC Name2-[3-methoxypropyl(thiophen-2-ylmethyl)amino]-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCOCCCN(Cc1cccs1)c1nc(C(F)(F)F)cc(=O)[nH]1
InChIInChI=1S/C14H16F3N3O2S/c1-22-6-3-5-20(9-10-4-2-7-23-10)13-18-11(14(15,16)17)8-12(21)19-13/h2,4,7-8H,3,5-6,9H2,1H3,(H,18,19,21)
InChIKeyLPHGQUJDQJTSKG-UHFFFAOYSA-N
XLogP2.89
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.36
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-[3-methoxypropyl(thiophen-2-ylmethyl)amino]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[3-methoxypropyl(thiophen-2-ylmethyl)amino]-4-(trifluoromethyl)-1H-pyrimidin-6-one (CID 136741372) is 2-[3-methoxypropyl(thiophen-2-ylmethyl)amino]-4-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[3-methoxypropyl(thiophen-2-ylmethyl)amino]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[3-methoxypropyl(thiophen-2-ylmethyl)amino]-4-(trifluoromethyl)-1H-pyrimidin-6-one is COCCCN(Cc1cccs1)c1nc(C(F)(F)F)cc(=O)[nH]1.
What is the InChIKey of 2-[3-methoxypropyl(thiophen-2-ylmethyl)amino]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is LPHGQUJDQJTSKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O2S/c1-22-6-3-5-20(9-10-4-2-7-23-10)13-18-11(14(15,16)17)8-12(21)19-13/h2,4,7-8H,3,5-6,9H2,1H3,(H,18,19,21).
What are the key properties of 2-[3-methoxypropyl(thiophen-2-ylmethyl)amino]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
2-[3-methoxypropyl(thiophen-2-ylmethyl)amino]-4-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 347.36 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methoxypropyl(thiophen-2-ylmethyl)amino]-4-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136741372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).