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

C13H18F3N5O2 — CID 138025529

IUPAC1-(1-methyl-6-oxopyrimidin-4-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]methyl]urea
SMILESCn1cnc(NC(=O)NCC2CCCN2CC(F)(F)F)cc1=O
InChIInChI=1S/C13H18F3N5O2/c1-20-8-18-10(5-11(20)22)19-12(23)17-6-9-3-2-4-21(9)7-13(14,15)16/h5,8-9H,2-4,6-7H2,1H3,(H2,17,19,23)
InChIKeyFEOPHDIEVSMEQZ-UHFFFAOYSA-N
MW333.31 g/mol
LogP0.93
Rot. Bonds4

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

1-(1-methyl-6-oxopyrimidin-4-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]methyl]urea (PubChem CID 138025529) has the molecular formula C13H18F3N5O2 and a molecular weight of 333.31 g/mol. Its IUPAC name is 1-(1-methyl-6-oxopyrimidin-4-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]methyl]urea.

Molecular Properties

Compound Name1-(1-methyl-6-oxopyrimidin-4-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]methyl]urea
PubChem CID138025529
Molecular FormulaC13H18F3N5O2
Molecular Weight333.31 g/mol
Exact Mass333.14
IUPAC Name1-(1-methyl-6-oxopyrimidin-4-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]methyl]urea
SMILESCn1cnc(NC(=O)NCC2CCCN2CC(F)(F)F)cc1=O
InChIInChI=1S/C13H18F3N5O2/c1-20-8-18-10(5-11(20)22)19-12(23)17-6-9-3-2-4-21(9)7-13(14,15)16/h5,8-9H,2-4,6-7H2,1H3,(H2,17,19,23)
InChIKeyFEOPHDIEVSMEQZ-UHFFFAOYSA-N
XLogP0.93
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.31
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methyl-6-oxopyrimidin-4-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]methyl]urea?
The IUPAC name of 1-(1-methyl-6-oxopyrimidin-4-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]methyl]urea (CID 138025529) is 1-(1-methyl-6-oxopyrimidin-4-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]methyl]urea.
What is the SMILES notation for 1-(1-methyl-6-oxopyrimidin-4-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]methyl]urea?
The canonical SMILES for 1-(1-methyl-6-oxopyrimidin-4-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]methyl]urea is Cn1cnc(NC(=O)NCC2CCCN2CC(F)(F)F)cc1=O.
What is the InChIKey of 1-(1-methyl-6-oxopyrimidin-4-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]methyl]urea?
The InChIKey is FEOPHDIEVSMEQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N5O2/c1-20-8-18-10(5-11(20)22)19-12(23)17-6-9-3-2-4-21(9)7-13(14,15)16/h5,8-9H,2-4,6-7H2,1H3,(H2,17,19,23).
What are the key properties of 1-(1-methyl-6-oxopyrimidin-4-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]methyl]urea?
1-(1-methyl-6-oxopyrimidin-4-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]methyl]urea has a molecular weight of 333.31 g/mol, XLogP of 0.93, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methyl-6-oxopyrimidin-4-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]methyl]urea is sourced from PubChem (CID 138025529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).