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

C10H13F3N4O2 — CID 136845164

IUPAC1-butyl-3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]urea
SMILESCCCCNC(=O)Nc1nc(C(F)(F)F)cc(=O)[nH]1
InChIInChI=1S/C10H13F3N4O2/c1-2-3-4-14-9(19)17-8-15-6(10(11,12)13)5-7(18)16-8/h5H,2-4H2,1H3,(H3,14,15,16,17,18,19)
InChIKeyXMCRMIPNBWOCSH-UHFFFAOYSA-N
MW278.23 g/mol
LogP1.71
Rot. Bonds4

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 136845164) has the molecular formula C10H13F3N4O2 and a molecular weight of 278.23 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 CID136845164
Molecular FormulaC10H13F3N4O2
Molecular Weight278.23 g/mol
Exact Mass278.10
IUPAC Name1-butyl-3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]urea
SMILESCCCCNC(=O)Nc1nc(C(F)(F)F)cc(=O)[nH]1
InChIInChI=1S/C10H13F3N4O2/c1-2-3-4-14-9(19)17-8-15-6(10(11,12)13)5-7(18)16-8/h5H,2-4H2,1H3,(H3,14,15,16,17,18,19)
InChIKeyXMCRMIPNBWOCSH-UHFFFAOYSA-N
XLogP1.71
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.23
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 136845164) 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.
What is the InChIKey of 1-butyl-3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]urea?
The InChIKey is XMCRMIPNBWOCSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N4O2/c1-2-3-4-14-9(19)17-8-15-6(10(11,12)13)5-7(18)16-8/h5H,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 278.23 g/mol, XLogP of 1.71, 4 rotatable bonds, 3 hydrogen bond donors, and 3 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 136845164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).