1-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-3-(3,4,5-trimethoxyphenyl)urea

C24H23N5O5 — CID 122309166

IUPAC1-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-3-(3,4,5-trimethoxyphenyl)urea
SMILESCOc1cc(NC(=O)Nc2ccc(Oc3cc(-n4cccc4)ncn3)cc2)cc(OC)c1OC
InChIInChI=1S/C24H23N5O5/c1-31-19-12-17(13-20(32-2)23(19)33-3)28-24(30)27-16-6-8-18(9-7-16)34-22-14-21(25-15-26-22)29-10-4-5-11-29/h4-15H,1-3H3,(H2,27,28,30)
InChIKeyGZSJMAFDPGZSOF-UHFFFAOYSA-N
MW461.48 g/mol
LogP4.73
Rot. Bonds8

About 1-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-3-(3,4,5-trimethoxyphenyl)urea

1-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-3-(3,4,5-trimethoxyphenyl)urea (PubChem CID 122309166) has the molecular formula C24H23N5O5 and a molecular weight of 461.48 g/mol. Its IUPAC name is 1-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-3-(3,4,5-trimethoxyphenyl)urea.

Molecular Properties

Compound Name1-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-3-(3,4,5-trimethoxyphenyl)urea
PubChem CID122309166
Molecular FormulaC24H23N5O5
Molecular Weight461.48 g/mol
Exact Mass461.17
IUPAC Name1-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-3-(3,4,5-trimethoxyphenyl)urea
SMILESCOc1cc(NC(=O)Nc2ccc(Oc3cc(-n4cccc4)ncn3)cc2)cc(OC)c1OC
InChIInChI=1S/C24H23N5O5/c1-31-19-12-17(13-20(32-2)23(19)33-3)28-24(30)27-16-6-8-18(9-7-16)34-22-14-21(25-15-26-22)29-10-4-5-11-29/h4-15H,1-3H3,(H2,27,28,30)
InChIKeyGZSJMAFDPGZSOF-UHFFFAOYSA-N
XLogP4.73
TPSA108.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.48
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-[4-(6-imidazol-1-ylpyrimidin-4-yl)oxyphenyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 122312189
1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]urea
CID 122308965
1-(3-chlorophenyl)-3-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]urea
CID 122308884
2-(2-methoxyphenyl)-N-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]acetamide
CID 122309055
2,4,5-trifluoro-3-methoxy-N-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzamide
CID 122309080
1-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-3-[2-(trifluoromethoxy)phenyl]urea
CID 122308969
1-(3,4-dimethoxyphenyl)-3-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]urea
CID 122309542
1-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 122310300
2,2-diphenyl-N-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]acetamide
CID 122308873
1-(3,5-dimethoxyphenyl)-3-[4-(6-pyrrol-1-ylpyridazin-3-yl)oxyphenyl]urea
CID 122307713
4-(dimethylamino)-N-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzamide
CID 122309038
3-methoxy-1-methyl-N-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]pyrazole-4-carboxamide
CID 122309030

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-3-(3,4,5-trimethoxyphenyl)urea?
The IUPAC name of 1-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-3-(3,4,5-trimethoxyphenyl)urea (CID 122309166) is 1-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-3-(3,4,5-trimethoxyphenyl)urea.
What is the SMILES notation for 1-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-3-(3,4,5-trimethoxyphenyl)urea?
The canonical SMILES for 1-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-3-(3,4,5-trimethoxyphenyl)urea is COc1cc(NC(=O)Nc2ccc(Oc3cc(-n4cccc4)ncn3)cc2)cc(OC)c1OC.
What is the InChIKey of 1-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-3-(3,4,5-trimethoxyphenyl)urea?
The InChIKey is GZSJMAFDPGZSOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O5/c1-31-19-12-17(13-20(32-2)23(19)33-3)28-24(30)27-16-6-8-18(9-7-16)34-22-14-21(25-15-26-22)29-10-4-5-11-29/h4-15H,1-3H3,(H2,27,28,30).
What are the key properties of 1-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-3-(3,4,5-trimethoxyphenyl)urea?
1-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-3-(3,4,5-trimethoxyphenyl)urea has a molecular weight of 461.48 g/mol, XLogP of 4.73, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-3-(3,4,5-trimethoxyphenyl)urea is sourced from PubChem (CID 122309166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).