1-butyl-3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]urea

C20H26F6N8O4 — CID 139249178

IUPAC1-butyl-3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]urea
SMILESCCCCNC(=O)Nc1nc(C(F)(F)F)cc(=O)[nH]1.CCCCNC(=O)Nc1nc(C(F)(F)F)cc(=O)[nH]1
InChIInChI=1S/2C10H13F3N4O2/c2*1-2-3-4-14-9(19)17-8-15-6(10(11,12)13)5-7(18)16-8/h2*5H,2-4H2,1H3,(H3,14,15,16,17,18,19)
InChIKeyOCUSEEVJAOTULP-UHFFFAOYSA-N
MW556.47 g/mol
LogP3.42
Rot. Bonds8

About 1-butyl-3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]urea

1-butyl-3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]urea (PubChem CID 139249178) has the molecular formula C20H26F6N8O4 and a molecular weight of 556.47 g/mol. Its IUPAC name is 1-butyl-3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]urea.

Molecular Properties

Compound Name1-butyl-3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]urea
PubChem CID139249178
Molecular FormulaC20H26F6N8O4
Molecular Weight556.47 g/mol
Exact Mass556.20
IUPAC Name1-butyl-3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]urea
SMILESCCCCNC(=O)Nc1nc(C(F)(F)F)cc(=O)[nH]1.CCCCNC(=O)Nc1nc(C(F)(F)F)cc(=O)[nH]1
InChIInChI=1S/2C10H13F3N4O2/c2*1-2-3-4-14-9(19)17-8-15-6(10(11,12)13)5-7(18)16-8/h2*5H,2-4H2,1H3,(H3,14,15,16,17,18,19)
InChIKeyOCUSEEVJAOTULP-UHFFFAOYSA-N
XLogP3.42
TPSA173.76 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.47
LogP ≤ 53.42
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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 1-butyl-3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]urea?
The IUPAC name of 1-butyl-3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]urea (CID 139249178) is 1-butyl-3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]urea.
What is the SMILES notation for 1-butyl-3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]urea?
The canonical SMILES for 1-butyl-3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]urea is CCCCNC(=O)Nc1nc(C(F)(F)F)cc(=O)[nH]1.CCCCNC(=O)Nc1nc(C(F)(F)F)cc(=O)[nH]1.
What is the InChIKey of 1-butyl-3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]urea?
The InChIKey is OCUSEEVJAOTULP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H13F3N4O2/c2*1-2-3-4-14-9(19)17-8-15-6(10(11,12)13)5-7(18)16-8/h2*5H,2-4H2,1H3,(H3,14,15,16,17,18,19).
What are the key properties of 1-butyl-3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]urea?
1-butyl-3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]urea has a molecular weight of 556.47 g/mol, XLogP of 3.42, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]urea is sourced from PubChem (CID 139249178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).