1-[4-(4,6-dimethylpyrimidin-2-yl)oxycyclohexyl]-3-(3-phenylpropyl)urea

C22H30N4O2 — CID 90634987

IUPAC1-[4-(4,6-dimethylpyrimidin-2-yl)oxycyclohexyl]-3-(3-phenylpropyl)urea
SMILESCc1cc(C)nc(OC2CCC(NC(=O)NCCCc3ccccc3)CC2)n1
InChIInChI=1S/C22H30N4O2/c1-16-15-17(2)25-22(24-16)28-20-12-10-19(11-13-20)26-21(27)23-14-6-9-18-7-4-3-5-8-18/h3-5,7-8,15,19-20H,6,9-14H2,1-2H3,(H2,23,26,27)
InChIKeyVBGYKJJKKLVWAL-UHFFFAOYSA-N
MW382.51 g/mol
LogP3.72
Rot. Bonds7

About 1-[4-(4,6-dimethylpyrimidin-2-yl)oxycyclohexyl]-3-(3-phenylpropyl)urea

1-[4-(4,6-dimethylpyrimidin-2-yl)oxycyclohexyl]-3-(3-phenylpropyl)urea (PubChem CID 90634987) has the molecular formula C22H30N4O2 and a molecular weight of 382.51 g/mol. Its IUPAC name is 1-[4-(4,6-dimethylpyrimidin-2-yl)oxycyclohexyl]-3-(3-phenylpropyl)urea.

Molecular Properties

Compound Name1-[4-(4,6-dimethylpyrimidin-2-yl)oxycyclohexyl]-3-(3-phenylpropyl)urea
PubChem CID90634987
Molecular FormulaC22H30N4O2
Molecular Weight382.51 g/mol
Exact Mass382.24
IUPAC Name1-[4-(4,6-dimethylpyrimidin-2-yl)oxycyclohexyl]-3-(3-phenylpropyl)urea
SMILESCc1cc(C)nc(OC2CCC(NC(=O)NCCCc3ccccc3)CC2)n1
InChIInChI=1S/C22H30N4O2/c1-16-15-17(2)25-22(24-16)28-20-12-10-19(11-13-20)26-21(27)23-14-6-9-18-7-4-3-5-8-18/h3-5,7-8,15,19-20H,6,9-14H2,1-2H3,(H2,23,26,27)
InChIKeyVBGYKJJKKLVWAL-UHFFFAOYSA-N
XLogP3.72
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[4-(4,6-dimethylpyrimidin-2-yl)oxycyclohexyl]-3-phenylpropanamide
CID 90634754
1-(2-phenylethyl)-3-(4-pyrimidin-2-yloxycyclohexyl)urea
CID 91626320
3-(4,6-dimethylpyrimidin-2-yl)oxy-N-(3-phenylpropyl)piperidine-1-carboxamide
CID 122258099
1-cyclopropyl-3-(4-phenylbutyl)urea
CID 108887631
(E)-N-[4-(4,6-dimethylpyrimidin-2-yl)oxycyclohexyl]but-2-enamide
CID 90634657
ethyl N-[4-(4,6-dimethylpyrimidin-2-yl)oxycyclohexyl]carbamate
CID 90634770
3-[4-(4,6-dimethylpyrimidin-2-yl)oxycyclohexyl]-1,1-diethylurea
CID 90634997
N-[4-(4,6-dimethylpyrimidin-2-yl)oxycyclohexyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 90634797
1-[4-(4,6-dimethylpyrimidin-2-yl)oxycyclohexyl]-3-(4-fluorophenyl)urea
CID 90634951
1-(oxan-4-yl)-3-(4-phenylbutyl)urea
CID 118398503
2-(difluoromethylsulfanyl)-N-[4-(4,6-dimethylpyrimidin-2-yl)oxycyclohexyl]benzamide
CID 90634865
1-(3-phenylpropyl)-3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]urea
CID 47065812

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4,6-dimethylpyrimidin-2-yl)oxycyclohexyl]-3-(3-phenylpropyl)urea?
The IUPAC name of 1-[4-(4,6-dimethylpyrimidin-2-yl)oxycyclohexyl]-3-(3-phenylpropyl)urea (CID 90634987) is 1-[4-(4,6-dimethylpyrimidin-2-yl)oxycyclohexyl]-3-(3-phenylpropyl)urea.
What is the SMILES notation for 1-[4-(4,6-dimethylpyrimidin-2-yl)oxycyclohexyl]-3-(3-phenylpropyl)urea?
The canonical SMILES for 1-[4-(4,6-dimethylpyrimidin-2-yl)oxycyclohexyl]-3-(3-phenylpropyl)urea is Cc1cc(C)nc(OC2CCC(NC(=O)NCCCc3ccccc3)CC2)n1.
What is the InChIKey of 1-[4-(4,6-dimethylpyrimidin-2-yl)oxycyclohexyl]-3-(3-phenylpropyl)urea?
The InChIKey is VBGYKJJKKLVWAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2/c1-16-15-17(2)25-22(24-16)28-20-12-10-19(11-13-20)26-21(27)23-14-6-9-18-7-4-3-5-8-18/h3-5,7-8,15,19-20H,6,9-14H2,1-2H3,(H2,23,26,27).
What are the key properties of 1-[4-(4,6-dimethylpyrimidin-2-yl)oxycyclohexyl]-3-(3-phenylpropyl)urea?
1-[4-(4,6-dimethylpyrimidin-2-yl)oxycyclohexyl]-3-(3-phenylpropyl)urea has a molecular weight of 382.51 g/mol, XLogP of 3.72, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4,6-dimethylpyrimidin-2-yl)oxycyclohexyl]-3-(3-phenylpropyl)urea is sourced from PubChem (CID 90634987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).