1-(2-ethoxyphenyl)-3-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]urea

C27H28N6O2 — CID 122297608

IUPAC1-(2-ethoxyphenyl)-3-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]urea
SMILESCCOc1ccccc1NC(=O)Nc1ccc(Nc2cc(Nc3ccc(C)cc3)nc(C)n2)cc1
InChIInChI=1S/C27H28N6O2/c1-4-35-24-8-6-5-7-23(24)33-27(34)32-22-15-13-21(14-16-22)31-26-17-25(28-19(3)29-26)30-20-11-9-18(2)10-12-20/h5-17H,4H2,1-3H3,(H2,32,33,34)(H2,28,29,30,31)
InChIKeyKPCQXMMHSNAQSL-UHFFFAOYSA-N
MW468.56 g/mol
LogP6.62
Rot. Bonds8

About 1-(2-ethoxyphenyl)-3-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]urea

1-(2-ethoxyphenyl)-3-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]urea (PubChem CID 122297608) has the molecular formula C27H28N6O2 and a molecular weight of 468.56 g/mol. Its IUPAC name is 1-(2-ethoxyphenyl)-3-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]urea.

Molecular Properties

Compound Name1-(2-ethoxyphenyl)-3-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]urea
PubChem CID122297608
Molecular FormulaC27H28N6O2
Molecular Weight468.56 g/mol
Exact Mass468.23
IUPAC Name1-(2-ethoxyphenyl)-3-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]urea
SMILESCCOc1ccccc1NC(=O)Nc1ccc(Nc2cc(Nc3ccc(C)cc3)nc(C)n2)cc1
InChIInChI=1S/C27H28N6O2/c1-4-35-24-8-6-5-7-23(24)33-27(34)32-22-15-13-21(14-16-22)31-26-17-25(28-19(3)29-26)30-20-11-9-18(2)10-12-20/h5-17H,4H2,1-3H3,(H2,32,33,34)(H2,28,29,30,31)
InChIKeyKPCQXMMHSNAQSL-UHFFFAOYSA-N
XLogP6.62
TPSA100.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.56
LogP ≤ 56.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 1-(2-ethoxyphenyl)-3-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]urea with MolForge

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Related Compounds

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
1-(2-ethoxyphenyl)-3-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]urea
CID 122286971
1-[4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]phenyl]-3-phenylurea
CID 42474616
1-(2-ethoxyphenyl)-3-(4-phenylphenyl)urea
CID 108867158
N-(2-ethoxyphenyl)-6-(4-methylanilino)pyrimidine-4-carboxamide
CID 109356224
1-(2-ethoxyphenyl)-3-[4-[(4-methylphenyl)sulfonylamino]phenyl]urea
CID 2209483
1-(5-chloro-2-methoxyphenyl)-3-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]urea
CID 50753216
1-(4-chlorophenyl)-3-[4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]phenyl]urea
CID 42474625
methyl 2-[[6-(2-ethoxyanilino)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112878454
1-[4-(dimethylamino)phenyl]-3-(2-ethoxyphenyl)urea
CID 108894849
1-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-phenylurea
CID 122296681

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyphenyl)-3-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]urea?
The IUPAC name of 1-(2-ethoxyphenyl)-3-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]urea (CID 122297608) is 1-(2-ethoxyphenyl)-3-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]urea.
What is the SMILES notation for 1-(2-ethoxyphenyl)-3-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]urea?
The canonical SMILES for 1-(2-ethoxyphenyl)-3-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]urea is CCOc1ccccc1NC(=O)Nc1ccc(Nc2cc(Nc3ccc(C)cc3)nc(C)n2)cc1.
What is the InChIKey of 1-(2-ethoxyphenyl)-3-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]urea?
The InChIKey is KPCQXMMHSNAQSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O2/c1-4-35-24-8-6-5-7-23(24)33-27(34)32-22-15-13-21(14-16-22)31-26-17-25(28-19(3)29-26)30-20-11-9-18(2)10-12-20/h5-17H,4H2,1-3H3,(H2,32,33,34)(H2,28,29,30,31).
What are the key properties of 1-(2-ethoxyphenyl)-3-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]urea?
1-(2-ethoxyphenyl)-3-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]urea has a molecular weight of 468.56 g/mol, XLogP of 6.62, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyphenyl)-3-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]urea is sourced from PubChem (CID 122297608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).