1-[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]-3-(2-methoxyethyl)urea

C14H21FN4O3 — CID 91626433

IUPAC1-[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]-3-(2-methoxyethyl)urea
SMILESCOCCNC(=O)NC1CCC(Oc2ncc(F)cn2)CC1
InChIInChI=1S/C14H21FN4O3/c1-21-7-6-16-13(20)19-11-2-4-12(5-3-11)22-14-17-8-10(15)9-18-14/h8-9,11-12H,2-7H2,1H3,(H2,16,19,20)
InChIKeySPBFDVHZKWVRFE-UHFFFAOYSA-N
MW312.35 g/mol
LogP1.25
Rot. Bonds6

About 1-[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]-3-(2-methoxyethyl)urea

1-[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]-3-(2-methoxyethyl)urea (PubChem CID 91626433) has the molecular formula C14H21FN4O3 and a molecular weight of 312.35 g/mol. Its IUPAC name is 1-[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]-3-(2-methoxyethyl)urea.

Molecular Properties

Compound Name1-[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]-3-(2-methoxyethyl)urea
PubChem CID91626433
Molecular FormulaC14H21FN4O3
Molecular Weight312.35 g/mol
Exact Mass312.16
IUPAC Name1-[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]-3-(2-methoxyethyl)urea
SMILESCOCCNC(=O)NC1CCC(Oc2ncc(F)cn2)CC1
InChIInChI=1S/C14H21FN4O3/c1-21-7-6-16-13(20)19-11-2-4-12(5-3-11)22-14-17-8-10(15)9-18-14/h8-9,11-12H,2-7H2,1H3,(H2,16,19,20)
InChIKeySPBFDVHZKWVRFE-UHFFFAOYSA-N
XLogP1.25
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]-3-(2-methoxyethyl)urea?
The IUPAC name of 1-[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]-3-(2-methoxyethyl)urea (CID 91626433) is 1-[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]-3-(2-methoxyethyl)urea.
What is the SMILES notation for 1-[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]-3-(2-methoxyethyl)urea?
The canonical SMILES for 1-[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]-3-(2-methoxyethyl)urea is COCCNC(=O)NC1CCC(Oc2ncc(F)cn2)CC1.
What is the InChIKey of 1-[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]-3-(2-methoxyethyl)urea?
The InChIKey is SPBFDVHZKWVRFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN4O3/c1-21-7-6-16-13(20)19-11-2-4-12(5-3-11)22-14-17-8-10(15)9-18-14/h8-9,11-12H,2-7H2,1H3,(H2,16,19,20).
What are the key properties of 1-[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]-3-(2-methoxyethyl)urea?
1-[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]-3-(2-methoxyethyl)urea has a molecular weight of 312.35 g/mol, XLogP of 1.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]-3-(2-methoxyethyl)urea is sourced from PubChem (CID 91626433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).