1-(3,5-dimethoxyphenyl)-3-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]urea

C19H23N7O3 — CID 121074223

IUPAC1-(3,5-dimethoxyphenyl)-3-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]urea
SMILESCOc1cc(NC(=O)NCCNc2cc(-n3ccnc3C)ncn2)cc(OC)c1
InChIInChI=1S/C19H23N7O3/c1-13-20-6-7-26(13)18-11-17(23-12-24-18)21-4-5-22-19(27)25-14-8-15(28-2)10-16(9-14)29-3/h6-12H,4-5H2,1-3H3,(H,21,23,24)(H2,22,25,27)
InChIKeyYTMTWSZKQXFHSL-UHFFFAOYSA-N
MW397.44 g/mol
LogP2.22
Rot. Bonds8

About 1-(3,5-dimethoxyphenyl)-3-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]urea

1-(3,5-dimethoxyphenyl)-3-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]urea (PubChem CID 121074223) has the molecular formula C19H23N7O3 and a molecular weight of 397.44 g/mol. Its IUPAC name is 1-(3,5-dimethoxyphenyl)-3-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]urea.

Molecular Properties

Compound Name1-(3,5-dimethoxyphenyl)-3-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]urea
PubChem CID121074223
Molecular FormulaC19H23N7O3
Molecular Weight397.44 g/mol
Exact Mass397.19
IUPAC Name1-(3,5-dimethoxyphenyl)-3-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]urea
SMILESCOc1cc(NC(=O)NCCNc2cc(-n3ccnc3C)ncn2)cc(OC)c1
InChIInChI=1S/C19H23N7O3/c1-13-20-6-7-26(13)18-11-17(23-12-24-18)21-4-5-22-19(27)25-14-8-15(28-2)10-16(9-14)29-3/h6-12H,4-5H2,1-3H3,(H,21,23,24)(H2,22,25,27)
InChIKeyYTMTWSZKQXFHSL-UHFFFAOYSA-N
XLogP2.22
TPSA115.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-(3-methylsulfanylphenyl)urea
CID 56919560
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]urea
CID 121074231
4-tert-butyl-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide
CID 56919538
N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]cyclobutanecarboxamide
CID 122290861
1-(3,5-difluorophenyl)-3-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]urea
CID 121074919
5-methyl-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-1,2-oxazole-3-carboxamide
CID 122290860
2-(2-fluorophenoxy)-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]acetamide
CID 122290837
4-bromo-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]thiophene-2-carboxamide
CID 122290901
N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2-(3-methylphenyl)acetamide
CID 122290839
N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3,5-dinitrobenzamide
CID 121073719
2-chloro-4-fluoro-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide
CID 56919507
N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]methanesulfonamide
CID 121073997

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethoxyphenyl)-3-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]urea?
The IUPAC name of 1-(3,5-dimethoxyphenyl)-3-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]urea (CID 121074223) is 1-(3,5-dimethoxyphenyl)-3-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]urea.
What is the SMILES notation for 1-(3,5-dimethoxyphenyl)-3-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]urea?
The canonical SMILES for 1-(3,5-dimethoxyphenyl)-3-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]urea is COc1cc(NC(=O)NCCNc2cc(-n3ccnc3C)ncn2)cc(OC)c1.
What is the InChIKey of 1-(3,5-dimethoxyphenyl)-3-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]urea?
The InChIKey is YTMTWSZKQXFHSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N7O3/c1-13-20-6-7-26(13)18-11-17(23-12-24-18)21-4-5-22-19(27)25-14-8-15(28-2)10-16(9-14)29-3/h6-12H,4-5H2,1-3H3,(H,21,23,24)(H2,22,25,27).
What are the key properties of 1-(3,5-dimethoxyphenyl)-3-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]urea?
1-(3,5-dimethoxyphenyl)-3-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]urea has a molecular weight of 397.44 g/mol, XLogP of 2.22, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethoxyphenyl)-3-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]urea is sourced from PubChem (CID 121074223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).