1-(6-methoxypyrimidin-4-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea

C13H18F3N5O2 — CID 132971396

IUPAC1-(6-methoxypyrimidin-4-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
SMILESCOc1cc(NC(=O)NCC2CCN(CC(F)(F)F)C2)ncn1
InChIInChI=1S/C13H18F3N5O2/c1-23-11-4-10(18-8-19-11)20-12(22)17-5-9-2-3-21(6-9)7-13(14,15)16/h4,8-9H,2-3,5-7H2,1H3,(H2,17,18,19,20,22)
InChIKeyKGJLLPQTDQHLGD-UHFFFAOYSA-N
MW333.31 g/mol
LogP1.49
Rot. Bonds5

About 1-(6-methoxypyrimidin-4-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea

1-(6-methoxypyrimidin-4-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea (PubChem CID 132971396) has the molecular formula C13H18F3N5O2 and a molecular weight of 333.31 g/mol. Its IUPAC name is 1-(6-methoxypyrimidin-4-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea.

Molecular Properties

Compound Name1-(6-methoxypyrimidin-4-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
PubChem CID132971396
Molecular FormulaC13H18F3N5O2
Molecular Weight333.31 g/mol
Exact Mass333.14
IUPAC Name1-(6-methoxypyrimidin-4-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
SMILESCOc1cc(NC(=O)NCC2CCN(CC(F)(F)F)C2)ncn1
InChIInChI=1S/C13H18F3N5O2/c1-23-11-4-10(18-8-19-11)20-12(22)17-5-9-2-3-21(6-9)7-13(14,15)16/h4,8-9H,2-3,5-7H2,1H3,(H2,17,18,19,20,22)
InChIKeyKGJLLPQTDQHLGD-UHFFFAOYSA-N
XLogP1.49
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.31
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(6-methoxypyrimidin-4-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea?
The IUPAC name of 1-(6-methoxypyrimidin-4-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea (CID 132971396) is 1-(6-methoxypyrimidin-4-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea.
What is the SMILES notation for 1-(6-methoxypyrimidin-4-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea?
The canonical SMILES for 1-(6-methoxypyrimidin-4-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea is COc1cc(NC(=O)NCC2CCN(CC(F)(F)F)C2)ncn1.
What is the InChIKey of 1-(6-methoxypyrimidin-4-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea?
The InChIKey is KGJLLPQTDQHLGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N5O2/c1-23-11-4-10(18-8-19-11)20-12(22)17-5-9-2-3-21(6-9)7-13(14,15)16/h4,8-9H,2-3,5-7H2,1H3,(H2,17,18,19,20,22).
What are the key properties of 1-(6-methoxypyrimidin-4-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea?
1-(6-methoxypyrimidin-4-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea has a molecular weight of 333.31 g/mol, XLogP of 1.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methoxypyrimidin-4-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea is sourced from PubChem (CID 132971396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).