3-methyl-5-[5-[4-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carbonyl]-1H-pyrimidine-2,4-dione

C18H18F3N5O3 — CID 163349986

IUPAC3-methyl-5-[5-[4-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carbonyl]-1H-pyrimidine-2,4-dione
SMILESCn1c(=O)[nH]cc(C(=O)N2CCC3CN(c4cc(C(F)(F)F)ccn4)CC32)c1=O
InChIInChI=1S/C18H18F3N5O3/c1-24-15(27)12(7-23-17(24)29)16(28)26-5-3-10-8-25(9-13(10)26)14-6-11(2-4-22-14)18(19,20)21/h2,4,6-7,10,13H,3,5,8-9H2,1H3,(H,23,29)
InChIKeyDPDFHFKCXBOUNA-UHFFFAOYSA-N
MW409.37 g/mol
LogP0.84
Rot. Bonds2

About 3-methyl-5-[5-[4-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carbonyl]-1H-pyrimidine-2,4-dione

3-methyl-5-[5-[4-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carbonyl]-1H-pyrimidine-2,4-dione (PubChem CID 163349986) has the molecular formula C18H18F3N5O3 and a molecular weight of 409.37 g/mol. Its IUPAC name is 3-methyl-5-[5-[4-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carbonyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-methyl-5-[5-[4-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carbonyl]-1H-pyrimidine-2,4-dione
PubChem CID163349986
Molecular FormulaC18H18F3N5O3
Molecular Weight409.37 g/mol
Exact Mass409.14
IUPAC Name3-methyl-5-[5-[4-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carbonyl]-1H-pyrimidine-2,4-dione
SMILESCn1c(=O)[nH]cc(C(=O)N2CCC3CN(c4cc(C(F)(F)F)ccn4)CC32)c1=O
InChIInChI=1S/C18H18F3N5O3/c1-24-15(27)12(7-23-17(24)29)16(28)26-5-3-10-8-25(9-13(10)26)14-6-11(2-4-22-14)18(19,20)21/h2,4,6-7,10,13H,3,5,8-9H2,1H3,(H,23,29)
InChIKeyDPDFHFKCXBOUNA-UHFFFAOYSA-N
XLogP0.84
TPSA91.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.37
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-methyl-5-[5-[4-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carbonyl]-1H-pyrimidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[5-[4-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carbonyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 3-methyl-5-[5-[4-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carbonyl]-1H-pyrimidine-2,4-dione (CID 163349986) is 3-methyl-5-[5-[4-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carbonyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 3-methyl-5-[5-[4-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carbonyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 3-methyl-5-[5-[4-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carbonyl]-1H-pyrimidine-2,4-dione is Cn1c(=O)[nH]cc(C(=O)N2CCC3CN(c4cc(C(F)(F)F)ccn4)CC32)c1=O.
What is the InChIKey of 3-methyl-5-[5-[4-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carbonyl]-1H-pyrimidine-2,4-dione?
The InChIKey is DPDFHFKCXBOUNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N5O3/c1-24-15(27)12(7-23-17(24)29)16(28)26-5-3-10-8-25(9-13(10)26)14-6-11(2-4-22-14)18(19,20)21/h2,4,6-7,10,13H,3,5,8-9H2,1H3,(H,23,29).
What are the key properties of 3-methyl-5-[5-[4-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carbonyl]-1H-pyrimidine-2,4-dione?
3-methyl-5-[5-[4-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carbonyl]-1H-pyrimidine-2,4-dione has a molecular weight of 409.37 g/mol, XLogP of 0.84, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[5-[4-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carbonyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 163349986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).