1-(2-ethoxyphenyl)-3-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]urea

C27H28N6O3 — CID 122286971

IUPAC1-(2-ethoxyphenyl)-3-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]urea
SMILESCCOc1ccccc1NC(=O)Nc1ccc(Nc2nc(C)cc(Nc3ccc(OC)cc3)n2)cc1
InChIInChI=1S/C27H28N6O3/c1-4-36-24-8-6-5-7-23(24)32-27(34)31-21-11-9-20(10-12-21)30-26-28-18(2)17-25(33-26)29-19-13-15-22(35-3)16-14-19/h5-17H,4H2,1-3H3,(H2,31,32,34)(H2,28,29,30,33)
InChIKeyZMPLJPMBKSTOQO-UHFFFAOYSA-N
MW484.56 g/mol
LogP6.32
Rot. Bonds9

About 1-(2-ethoxyphenyl)-3-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]urea

1-(2-ethoxyphenyl)-3-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]urea (PubChem CID 122286971) has the molecular formula C27H28N6O3 and a molecular weight of 484.56 g/mol. Its IUPAC name is 1-(2-ethoxyphenyl)-3-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]urea.

Molecular Properties

Compound Name1-(2-ethoxyphenyl)-3-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]urea
PubChem CID122286971
Molecular FormulaC27H28N6O3
Molecular Weight484.56 g/mol
Exact Mass484.22
IUPAC Name1-(2-ethoxyphenyl)-3-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]urea
SMILESCCOc1ccccc1NC(=O)Nc1ccc(Nc2nc(C)cc(Nc3ccc(OC)cc3)n2)cc1
InChIInChI=1S/C27H28N6O3/c1-4-36-24-8-6-5-7-23(24)32-27(34)31-21-11-9-20(10-12-21)30-26-28-18(2)17-25(33-26)29-19-13-15-22(35-3)16-14-19/h5-17H,4H2,1-3H3,(H2,31,32,34)(H2,28,29,30,33)
InChIKeyZMPLJPMBKSTOQO-UHFFFAOYSA-N
XLogP6.32
TPSA109.43 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.56
LogP ≤ 56.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 1-(2-ethoxyphenyl)-3-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]urea with MolForge

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Related Compounds

1-(2-ethoxyphenyl)-3-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]urea
CID 122297608
4-[[2-(2-ethoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194356
4-N-(2-ethoxyphenyl)-6-methyl-2-N-(4-methylphenyl)pyrimidine-2,4-diamine
CID 112927430
ethyl 2-[[2-(4-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112930767
ethyl 2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112930710
2-(4-ethoxyanilino)-N-(2-methoxyphenyl)-6-methylpyrimidine-4-carboxamide
CID 109337457
1-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-(2-ethoxyphenyl)urea
CID 122296675
1-(2-ethoxyphenyl)-3-[4-[(2-methyl-6-propoxypyrimidin-4-yl)amino]phenyl]urea
CID 42474648
4-N-(2-ethoxyphenyl)-2-N-(4-ethylphenyl)-6-methylpyrimidine-2,4-diamine
CID 112928725
methyl 2-[[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112930880
1-(2-chlorophenyl)-3-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]urea
CID 121075626
1-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]-3-phenylurea
CID 18566756

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyphenyl)-3-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]urea?
The IUPAC name of 1-(2-ethoxyphenyl)-3-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]urea (CID 122286971) is 1-(2-ethoxyphenyl)-3-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]urea.
What is the SMILES notation for 1-(2-ethoxyphenyl)-3-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]urea?
The canonical SMILES for 1-(2-ethoxyphenyl)-3-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]urea is CCOc1ccccc1NC(=O)Nc1ccc(Nc2nc(C)cc(Nc3ccc(OC)cc3)n2)cc1.
What is the InChIKey of 1-(2-ethoxyphenyl)-3-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]urea?
The InChIKey is ZMPLJPMBKSTOQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O3/c1-4-36-24-8-6-5-7-23(24)32-27(34)31-21-11-9-20(10-12-21)30-26-28-18(2)17-25(33-26)29-19-13-15-22(35-3)16-14-19/h5-17H,4H2,1-3H3,(H2,31,32,34)(H2,28,29,30,33).
What are the key properties of 1-(2-ethoxyphenyl)-3-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]urea?
1-(2-ethoxyphenyl)-3-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]urea has a molecular weight of 484.56 g/mol, XLogP of 6.32, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyphenyl)-3-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]urea is sourced from PubChem (CID 122286971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).