5-methoxy-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyrimidin-6-one

C12H17F3N4O2 — CID 136974114

IUPAC5-methoxy-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyrimidin-6-one
SMILESCOc1c(NCC2CCN(CC(F)(F)F)C2)nc[nH]c1=O
InChIInChI=1S/C12H17F3N4O2/c1-21-9-10(17-7-18-11(9)20)16-4-8-2-3-19(5-8)6-12(13,14)15/h7-8H,2-6H2,1H3,(H2,16,17,18,20)
InChIKeyNAWLFCWBINUTMZ-UHFFFAOYSA-N
MW306.29 g/mol
LogP1.07
Rot. Bonds5

About 5-methoxy-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyrimidin-6-one

5-methoxy-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyrimidin-6-one (PubChem CID 136974114) has the molecular formula C12H17F3N4O2 and a molecular weight of 306.29 g/mol. Its IUPAC name is 5-methoxy-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-methoxy-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyrimidin-6-one
PubChem CID136974114
Molecular FormulaC12H17F3N4O2
Molecular Weight306.29 g/mol
Exact Mass306.13
IUPAC Name5-methoxy-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyrimidin-6-one
SMILESCOc1c(NCC2CCN(CC(F)(F)F)C2)nc[nH]c1=O
InChIInChI=1S/C12H17F3N4O2/c1-21-9-10(17-7-18-11(9)20)16-4-8-2-3-19(5-8)6-12(13,14)15/h7-8H,2-6H2,1H3,(H2,16,17,18,20)
InChIKeyNAWLFCWBINUTMZ-UHFFFAOYSA-N
XLogP1.07
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.29
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-methoxy-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyrimidin-6-one with MolForge

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Related Compounds

5-methoxy-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one
CID 136976591
4-[(3-amino-2,2-difluoropropyl)amino]-5-methoxy-1H-pyrimidin-6-one
CID 136979148
4-(3-amino-4-methylpyrrolidin-1-yl)-5-methoxy-1H-pyrimidin-6-one
CID 136677201
5-methoxy-4-[(3-methylpyrrolidin-3-yl)amino]-1H-pyrimidin-6-one
CID 136734038
5-methoxy-4-[2-methylpropyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one
CID 136781015
1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxamide
CID 136794232
1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-3-methylpyrrolidine-3-carboxamide
CID 136794237
5-methoxy-4-[3-methyl-3-(methylaminomethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one
CID 136876800
1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-N,3-dimethylpyrrolidine-3-carboxamide
CID 136876814
4-[2-(aminomethyl)-3-methylpyrrolidin-1-yl]-5-methoxy-1H-pyrimidin-6-one
CID 136880704
5-methoxy-4-[methyl-[2-methyl-3-(methylamino)propyl]amino]-1H-pyrimidin-6-one
CID 136914207
4-[bis(3-methylbutyl)amino]-5-methoxy-1H-pyrimidin-6-one
CID 136918145

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyrimidin-6-one?
The IUPAC name of 5-methoxy-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyrimidin-6-one (CID 136974114) is 5-methoxy-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-methoxy-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-methoxy-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyrimidin-6-one is COc1c(NCC2CCN(CC(F)(F)F)C2)nc[nH]c1=O.
What is the InChIKey of 5-methoxy-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyrimidin-6-one?
The InChIKey is NAWLFCWBINUTMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N4O2/c1-21-9-10(17-7-18-11(9)20)16-4-8-2-3-19(5-8)6-12(13,14)15/h7-8H,2-6H2,1H3,(H2,16,17,18,20).
What are the key properties of 5-methoxy-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyrimidin-6-one?
5-methoxy-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyrimidin-6-one has a molecular weight of 306.29 g/mol, XLogP of 1.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136974114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).