1-(4-tert-butylphenyl)-3-[4-(5-chloropyrimidin-2-yl)oxycyclohexyl]urea

C21H27ClN4O2 — CID 90633974

IUPAC1-(4-tert-butylphenyl)-3-[4-(5-chloropyrimidin-2-yl)oxycyclohexyl]urea
SMILESCC(C)(C)c1ccc(NC(=O)NC2CCC(Oc3ncc(Cl)cn3)CC2)cc1
InChIInChI=1S/C21H27ClN4O2/c1-21(2,3)14-4-6-16(7-5-14)25-19(27)26-17-8-10-18(11-9-17)28-20-23-12-15(22)13-24-20/h4-7,12-13,17-18H,8-11H2,1-3H3,(H2,25,26,27)
InChIKeyHAYMNADILQJHNH-UHFFFAOYSA-N
MW402.93 g/mol
LogP4.94
Rot. Bonds4

About 1-(4-tert-butylphenyl)-3-[4-(5-chloropyrimidin-2-yl)oxycyclohexyl]urea

1-(4-tert-butylphenyl)-3-[4-(5-chloropyrimidin-2-yl)oxycyclohexyl]urea (PubChem CID 90633974) has the molecular formula C21H27ClN4O2 and a molecular weight of 402.93 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-3-[4-(5-chloropyrimidin-2-yl)oxycyclohexyl]urea.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-3-[4-(5-chloropyrimidin-2-yl)oxycyclohexyl]urea
PubChem CID90633974
Molecular FormulaC21H27ClN4O2
Molecular Weight402.93 g/mol
Exact Mass402.18
IUPAC Name1-(4-tert-butylphenyl)-3-[4-(5-chloropyrimidin-2-yl)oxycyclohexyl]urea
SMILESCC(C)(C)c1ccc(NC(=O)NC2CCC(Oc3ncc(Cl)cn3)CC2)cc1
InChIInChI=1S/C21H27ClN4O2/c1-21(2,3)14-4-6-16(7-5-14)25-19(27)26-17-8-10-18(11-9-17)28-20-23-12-15(22)13-24-20/h4-7,12-13,17-18H,8-11H2,1-3H3,(H2,25,26,27)
InChIKeyHAYMNADILQJHNH-UHFFFAOYSA-N
XLogP4.94
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.93
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-3-[4-(5-chloropyrimidin-2-yl)oxycyclohexyl]urea?
The IUPAC name of 1-(4-tert-butylphenyl)-3-[4-(5-chloropyrimidin-2-yl)oxycyclohexyl]urea (CID 90633974) is 1-(4-tert-butylphenyl)-3-[4-(5-chloropyrimidin-2-yl)oxycyclohexyl]urea.
What is the SMILES notation for 1-(4-tert-butylphenyl)-3-[4-(5-chloropyrimidin-2-yl)oxycyclohexyl]urea?
The canonical SMILES for 1-(4-tert-butylphenyl)-3-[4-(5-chloropyrimidin-2-yl)oxycyclohexyl]urea is CC(C)(C)c1ccc(NC(=O)NC2CCC(Oc3ncc(Cl)cn3)CC2)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-3-[4-(5-chloropyrimidin-2-yl)oxycyclohexyl]urea?
The InChIKey is HAYMNADILQJHNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O2/c1-21(2,3)14-4-6-16(7-5-14)25-19(27)26-17-8-10-18(11-9-17)28-20-23-12-15(22)13-24-20/h4-7,12-13,17-18H,8-11H2,1-3H3,(H2,25,26,27).
What are the key properties of 1-(4-tert-butylphenyl)-3-[4-(5-chloropyrimidin-2-yl)oxycyclohexyl]urea?
1-(4-tert-butylphenyl)-3-[4-(5-chloropyrimidin-2-yl)oxycyclohexyl]urea has a molecular weight of 402.93 g/mol, XLogP of 4.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-3-[4-(5-chloropyrimidin-2-yl)oxycyclohexyl]urea is sourced from PubChem (CID 90633974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).