1-(5-chloro-2-methoxyphenyl)-3-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]urea

C21H24ClN7O2 — CID 122315410

IUPAC1-(5-chloro-2-methoxyphenyl)-3-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]urea
SMILESCOc1ccc(Cl)cc1NC(=O)NCCNc1cc(Nc2cc(C)ccn2)nc(C)n1
InChIInChI=1S/C21H24ClN7O2/c1-13-6-7-23-18(10-13)29-20-12-19(26-14(2)27-20)24-8-9-25-21(30)28-16-11-15(22)4-5-17(16)31-3/h4-7,10-12H,8-9H2,1-3H3,(H2,25,28,30)(H2,23,24,26,27,29)
InChIKeyFQLKXASIGDENRY-UHFFFAOYSA-N
MW441.92 g/mol
LogP4.13
Rot. Bonds8

About 1-(5-chloro-2-methoxyphenyl)-3-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]urea

1-(5-chloro-2-methoxyphenyl)-3-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]urea (PubChem CID 122315410) has the molecular formula C21H24ClN7O2 and a molecular weight of 441.92 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)-3-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]urea.

Molecular Properties

Compound Name1-(5-chloro-2-methoxyphenyl)-3-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]urea
PubChem CID122315410
Molecular FormulaC21H24ClN7O2
Molecular Weight441.92 g/mol
Exact Mass441.17
IUPAC Name1-(5-chloro-2-methoxyphenyl)-3-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]urea
SMILESCOc1ccc(Cl)cc1NC(=O)NCCNc1cc(Nc2cc(C)ccn2)nc(C)n1
InChIInChI=1S/C21H24ClN7O2/c1-13-6-7-23-18(10-13)29-20-12-19(26-14(2)27-20)24-8-9-25-21(30)28-16-11-15(22)4-5-17(16)31-3/h4-7,10-12H,8-9H2,1-3H3,(H2,25,28,30)(H2,23,24,26,27,29)
InChIKeyFQLKXASIGDENRY-UHFFFAOYSA-N
XLogP4.13
TPSA113.09 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.92
LogP ≤ 54.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methoxyphenyl)-3-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]urea
CID 122315423
2,4-dichloro-N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]benzamide
CID 122315358
1-(2,3-dimethoxyphenyl)-3-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]urea
CID 122314896
1-(5-chloro-2-methoxyphenyl)-3-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]urea
CID 50753216
1-(5-chloro-2-methoxyphenyl)-3-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]urea
CID 71800083
1-(1,3-benzodioxol-5-yl)-3-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]urea
CID 122315412
1-(5-chloro-2-methoxyphenyl)-3-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]urea
CID 122292997
N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-2-phenoxyacetamide
CID 122315365
5-chloro-2-methoxy-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 122316924
2-methoxy-5-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethylsulfamoyl]benzamide
CID 122315706
6-(butylamino)-N-(5-chloro-2-methoxyphenyl)-2-methylpyrimidine-4-carboxamide
CID 109361667
N-(5-chloro-2-methoxyphenyl)-6-(2,5-dimethylanilino)-2-methylpyrimidine-4-carboxamide
CID 112848921

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]urea?
The IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]urea (CID 122315410) is 1-(5-chloro-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-(5-chloro-2-methoxyphenyl)-3-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]urea?
The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)-3-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]urea is COc1ccc(Cl)cc1NC(=O)NCCNc1cc(Nc2cc(C)ccn2)nc(C)n1.
What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)-3-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]urea?
The InChIKey is FQLKXASIGDENRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN7O2/c1-13-6-7-23-18(10-13)29-20-12-19(26-14(2)27-20)24-8-9-25-21(30)28-16-11-15(22)4-5-17(16)31-3/h4-7,10-12H,8-9H2,1-3H3,(H2,25,28,30)(H2,23,24,26,27,29).
What are the key properties of 1-(5-chloro-2-methoxyphenyl)-3-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]urea?
1-(5-chloro-2-methoxyphenyl)-3-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]urea has a molecular weight of 441.92 g/mol, XLogP of 4.13, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxyphenyl)-3-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]urea is sourced from PubChem (CID 122315410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).