1-(4-methylphenyl)-3-[2-morpholin-4-yl-6-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]urea

C22H30N6O4 — CID 11583059

IUPAC1-(4-methylphenyl)-3-[2-morpholin-4-yl-6-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]urea
SMILESCc1ccc(NC(=O)Nc2cc(OCCN3CCOCC3)nc(N3CCOCC3)n2)cc1
InChIInChI=1S/C22H30N6O4/c1-17-2-4-18(5-3-17)23-22(29)25-19-16-20(32-15-8-27-6-11-30-12-7-27)26-21(24-19)28-9-13-31-14-10-28/h2-5,16H,6-15H2,1H3,(H2,23,24,25,26,29)
InChIKeyIRKHJSXVOYOTMS-UHFFFAOYSA-N
MW442.52 g/mol
LogP1.98
Rot. Bonds7

About 1-(4-methylphenyl)-3-[2-morpholin-4-yl-6-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]urea

1-(4-methylphenyl)-3-[2-morpholin-4-yl-6-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]urea (PubChem CID 11583059) has the molecular formula C22H30N6O4 and a molecular weight of 442.52 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-[2-morpholin-4-yl-6-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]urea.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-[2-morpholin-4-yl-6-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]urea
PubChem CID11583059
Molecular FormulaC22H30N6O4
Molecular Weight442.52 g/mol
Exact Mass442.23
IUPAC Name1-(4-methylphenyl)-3-[2-morpholin-4-yl-6-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]urea
SMILESCc1ccc(NC(=O)Nc2cc(OCCN3CCOCC3)nc(N3CCOCC3)n2)cc1
InChIInChI=1S/C22H30N6O4/c1-17-2-4-18(5-3-17)23-22(29)25-19-16-20(32-15-8-27-6-11-30-12-7-27)26-21(24-19)28-9-13-31-14-10-28/h2-5,16H,6-15H2,1H3,(H2,23,24,25,26,29)
InChIKeyIRKHJSXVOYOTMS-UHFFFAOYSA-N
XLogP1.98
TPSA101.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-3-[2-morpholin-4-yl-6-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]urea?
The IUPAC name of 1-(4-methylphenyl)-3-[2-morpholin-4-yl-6-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]urea (CID 11583059) is 1-(4-methylphenyl)-3-[2-morpholin-4-yl-6-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]urea.
What is the SMILES notation for 1-(4-methylphenyl)-3-[2-morpholin-4-yl-6-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]urea?
The canonical SMILES for 1-(4-methylphenyl)-3-[2-morpholin-4-yl-6-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]urea is Cc1ccc(NC(=O)Nc2cc(OCCN3CCOCC3)nc(N3CCOCC3)n2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-3-[2-morpholin-4-yl-6-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]urea?
The InChIKey is IRKHJSXVOYOTMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O4/c1-17-2-4-18(5-3-17)23-22(29)25-19-16-20(32-15-8-27-6-11-30-12-7-27)26-21(24-19)28-9-13-31-14-10-28/h2-5,16H,6-15H2,1H3,(H2,23,24,25,26,29).
What are the key properties of 1-(4-methylphenyl)-3-[2-morpholin-4-yl-6-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]urea?
1-(4-methylphenyl)-3-[2-morpholin-4-yl-6-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]urea has a molecular weight of 442.52 g/mol, XLogP of 1.98, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-[2-morpholin-4-yl-6-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]urea is sourced from PubChem (CID 11583059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).