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

C20H25FN4O3 — CID 91626431

IUPAC1-[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]-3-[2-(4-methoxyphenyl)ethyl]urea
SMILESCOc1ccc(CCNC(=O)NC2CCC(Oc3ncc(F)cn3)CC2)cc1
InChIInChI=1S/C20H25FN4O3/c1-27-17-6-2-14(3-7-17)10-11-22-19(26)25-16-4-8-18(9-5-16)28-20-23-12-15(21)13-24-20/h2-3,6-7,12-13,16,18H,4-5,8-11H2,1H3,(H2,22,25,26)
InChIKeyPAGYEMSOPBPLGQ-UHFFFAOYSA-N
MW388.44 g/mol
LogP2.86
Rot. Bonds7

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

1-[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]-3-[2-(4-methoxyphenyl)ethyl]urea (PubChem CID 91626431) has the molecular formula C20H25FN4O3 and a molecular weight of 388.44 g/mol. Its IUPAC name is 1-[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]-3-[2-(4-methoxyphenyl)ethyl]urea.

Molecular Properties

Compound Name1-[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]-3-[2-(4-methoxyphenyl)ethyl]urea
PubChem CID91626431
Molecular FormulaC20H25FN4O3
Molecular Weight388.44 g/mol
Exact Mass388.19
IUPAC Name1-[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]-3-[2-(4-methoxyphenyl)ethyl]urea
SMILESCOc1ccc(CCNC(=O)NC2CCC(Oc3ncc(F)cn3)CC2)cc1
InChIInChI=1S/C20H25FN4O3/c1-27-17-6-2-14(3-7-17)10-11-22-19(26)25-16-4-8-18(9-5-16)28-20-23-12-15(21)13-24-20/h2-3,6-7,12-13,16,18H,4-5,8-11H2,1H3,(H2,22,25,26)
InChIKeyPAGYEMSOPBPLGQ-UHFFFAOYSA-N
XLogP2.86
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]-3-[2-(4-methoxyphenyl)ethyl]urea?
The IUPAC name of 1-[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]-3-[2-(4-methoxyphenyl)ethyl]urea (CID 91626431) is 1-[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]-3-[2-(4-methoxyphenyl)ethyl]urea.
What is the SMILES notation for 1-[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]-3-[2-(4-methoxyphenyl)ethyl]urea?
The canonical SMILES for 1-[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]-3-[2-(4-methoxyphenyl)ethyl]urea is COc1ccc(CCNC(=O)NC2CCC(Oc3ncc(F)cn3)CC2)cc1.
What is the InChIKey of 1-[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]-3-[2-(4-methoxyphenyl)ethyl]urea?
The InChIKey is PAGYEMSOPBPLGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4O3/c1-27-17-6-2-14(3-7-17)10-11-22-19(26)25-16-4-8-18(9-5-16)28-20-23-12-15(21)13-24-20/h2-3,6-7,12-13,16,18H,4-5,8-11H2,1H3,(H2,22,25,26).
What are the key properties of 1-[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]-3-[2-(4-methoxyphenyl)ethyl]urea?
1-[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]-3-[2-(4-methoxyphenyl)ethyl]urea has a molecular weight of 388.44 g/mol, XLogP of 2.86, 7 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-(4-methoxyphenyl)ethyl]urea is sourced from PubChem (CID 91626431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).