1-(2-methoxyphenyl)-3-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]urea

C21H25N7O2 — CID 122315423

IUPAC1-(2-methoxyphenyl)-3-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]urea
SMILESCOc1ccccc1NC(=O)NCCNc1cc(Nc2cc(C)ccn2)nc(C)n1
InChIInChI=1S/C21H25N7O2/c1-14-8-9-22-18(12-14)28-20-13-19(25-15(2)26-20)23-10-11-24-21(29)27-16-6-4-5-7-17(16)30-3/h4-9,12-13H,10-11H2,1-3H3,(H2,24,27,29)(H2,22,23,25,26,28)
InChIKeyNDIRWRDBRHQGHY-UHFFFAOYSA-N
MW407.48 g/mol
LogP3.47
Rot. Bonds8

About 1-(2-methoxyphenyl)-3-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]urea

1-(2-methoxyphenyl)-3-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]urea (PubChem CID 122315423) has the molecular formula C21H25N7O2 and a molecular weight of 407.48 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-3-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]urea.

Molecular Properties

Compound Name1-(2-methoxyphenyl)-3-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]urea
PubChem CID122315423
Molecular FormulaC21H25N7O2
Molecular Weight407.48 g/mol
Exact Mass407.21
IUPAC Name1-(2-methoxyphenyl)-3-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]urea
SMILESCOc1ccccc1NC(=O)NCCNc1cc(Nc2cc(C)ccn2)nc(C)n1
InChIInChI=1S/C21H25N7O2/c1-14-8-9-22-18(12-14)28-20-13-19(25-15(2)26-20)23-10-11-24-21(29)27-16-6-4-5-7-17(16)30-3/h4-9,12-13H,10-11H2,1-3H3,(H2,24,27,29)(H2,22,23,25,26,28)
InChIKeyNDIRWRDBRHQGHY-UHFFFAOYSA-N
XLogP3.47
TPSA113.09 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.48
LogP ≤ 53.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-(2-methoxyphenyl)-3-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]urea with MolForge

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Related Compounds

1-(5-chloro-2-methoxyphenyl)-3-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]urea
CID 122315410
1-(2,3-dimethoxyphenyl)-3-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]urea
CID 122314896
N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-2-phenoxyacetamide
CID 122315365
1-(2-methoxyphenyl)-3-[2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]urea
CID 122326342
1-(1,3-benzodioxol-5-yl)-3-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]urea
CID 122315412
N-(2-methoxyphenyl)-N'-(4-methyl-2-pyridinyl)oxamide
CID 45000000
1-methyl-N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]triazole-4-carboxamide
CID 122315557
2-(difluoromethylsulfanyl)-N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]benzamide
CID 122315569
4-butoxy-N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]benzamide
CID 122315371
2,4-dichloro-N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]benzamide
CID 122315358
N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]thiophene-3-carboxamide
CID 122315488
1-methyl-N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-2-oxopyridine-3-carboxamide
CID 122315497

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyphenyl)-3-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]urea?
The IUPAC name of 1-(2-methoxyphenyl)-3-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]urea (CID 122315423) is 1-(2-methoxyphenyl)-3-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]urea.
What is the SMILES notation for 1-(2-methoxyphenyl)-3-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]urea?
The canonical SMILES for 1-(2-methoxyphenyl)-3-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]urea is COc1ccccc1NC(=O)NCCNc1cc(Nc2cc(C)ccn2)nc(C)n1.
What is the InChIKey of 1-(2-methoxyphenyl)-3-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]urea?
The InChIKey is NDIRWRDBRHQGHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7O2/c1-14-8-9-22-18(12-14)28-20-13-19(25-15(2)26-20)23-10-11-24-21(29)27-16-6-4-5-7-17(16)30-3/h4-9,12-13H,10-11H2,1-3H3,(H2,24,27,29)(H2,22,23,25,26,28).
What are the key properties of 1-(2-methoxyphenyl)-3-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]urea?
1-(2-methoxyphenyl)-3-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]urea has a molecular weight of 407.48 g/mol, XLogP of 3.47, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyphenyl)-3-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]urea is sourced from PubChem (CID 122315423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).