1-[3-(difluoromethoxy)phenyl]-3-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)methyl]urea

C18H21F2N5O3 — CID 122319002

IUPAC1-[3-(difluoromethoxy)phenyl]-3-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)methyl]urea
SMILESCc1cc(N2CCOCC2)nc(CNC(=O)Nc2cccc(OC(F)F)c2)n1
InChIInChI=1S/C18H21F2N5O3/c1-12-9-16(25-5-7-27-8-6-25)24-15(22-12)11-21-18(26)23-13-3-2-4-14(10-13)28-17(19)20/h2-4,9-10,17H,5-8,11H2,1H3,(H2,21,23,26)
InChIKeyCOHMBLMHCSALEW-UHFFFAOYSA-N
MW393.39 g/mol
LogP2.54
Rot. Bonds6

About 1-[3-(difluoromethoxy)phenyl]-3-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)methyl]urea

1-[3-(difluoromethoxy)phenyl]-3-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)methyl]urea (PubChem CID 122319002) has the molecular formula C18H21F2N5O3 and a molecular weight of 393.39 g/mol. Its IUPAC name is 1-[3-(difluoromethoxy)phenyl]-3-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)methyl]urea.

Molecular Properties

Compound Name1-[3-(difluoromethoxy)phenyl]-3-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)methyl]urea
PubChem CID122319002
Molecular FormulaC18H21F2N5O3
Molecular Weight393.39 g/mol
Exact Mass393.16
IUPAC Name1-[3-(difluoromethoxy)phenyl]-3-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)methyl]urea
SMILESCc1cc(N2CCOCC2)nc(CNC(=O)Nc2cccc(OC(F)F)c2)n1
InChIInChI=1S/C18H21F2N5O3/c1-12-9-16(25-5-7-27-8-6-25)24-15(22-12)11-21-18(26)23-13-3-2-4-14(10-13)28-17(19)20/h2-4,9-10,17H,5-8,11H2,1H3,(H2,21,23,26)
InChIKeyCOHMBLMHCSALEW-UHFFFAOYSA-N
XLogP2.54
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.39
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3-methoxyphenyl)-3-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)methyl]urea
CID 91966881
1-(2,5-difluorophenyl)-3-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)methyl]urea
CID 122318998
N-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)methyl]benzamide
CID 91966835
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]urea
CID 122317727
2-fluoro-N-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)methyl]benzamide
CID 91966848
N-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)methyl]pyrimidine-2-carboxamide
CID 91966875
1-(3,4-dimethoxyphenyl)-3-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]urea
CID 122318416
N-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)methyl]-2-(4-methylphenoxy)acetamide
CID 122319042
1-(3-fluoro-4-methylphenyl)-3-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]urea
CID 122318124
N-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)methyl]cyclopropanecarboxamide
CID 71807461
4-acetyl-N-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)methyl]benzamide
CID 122319165
1-(2-methoxyphenyl)-3-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]urea
CID 71807403

Frequently Asked Questions

What is the IUPAC name of 1-[3-(difluoromethoxy)phenyl]-3-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)methyl]urea?
The IUPAC name of 1-[3-(difluoromethoxy)phenyl]-3-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)methyl]urea (CID 122319002) is 1-[3-(difluoromethoxy)phenyl]-3-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)methyl]urea.
What is the SMILES notation for 1-[3-(difluoromethoxy)phenyl]-3-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)methyl]urea?
The canonical SMILES for 1-[3-(difluoromethoxy)phenyl]-3-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)methyl]urea is Cc1cc(N2CCOCC2)nc(CNC(=O)Nc2cccc(OC(F)F)c2)n1.
What is the InChIKey of 1-[3-(difluoromethoxy)phenyl]-3-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)methyl]urea?
The InChIKey is COHMBLMHCSALEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N5O3/c1-12-9-16(25-5-7-27-8-6-25)24-15(22-12)11-21-18(26)23-13-3-2-4-14(10-13)28-17(19)20/h2-4,9-10,17H,5-8,11H2,1H3,(H2,21,23,26).
What are the key properties of 1-[3-(difluoromethoxy)phenyl]-3-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)methyl]urea?
1-[3-(difluoromethoxy)phenyl]-3-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)methyl]urea has a molecular weight of 393.39 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(difluoromethoxy)phenyl]-3-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)methyl]urea is sourced from PubChem (CID 122319002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).