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

C26H25ClN6O2 — CID 50753216

IUPAC1-(5-chloro-2-methoxyphenyl)-3-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]urea
SMILESCOc1ccc(Cl)cc1NC(=O)Nc1ccc(Nc2cc(Nc3ccc(C)cc3)nc(C)n2)cc1
InChIInChI=1S/C26H25ClN6O2/c1-16-4-7-19(8-5-16)30-24-15-25(29-17(2)28-24)31-20-9-11-21(12-10-20)32-26(34)33-22-14-18(27)6-13-23(22)35-3/h4-15H,1-3H3,(H2,32,33,34)(H2,28,29,30,31)
InChIKeyOUWBLJSRVHUJTP-UHFFFAOYSA-N
MW488.98 g/mol
LogP6.89
Rot. Bonds7

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

1-(5-chloro-2-methoxyphenyl)-3-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]urea (PubChem CID 50753216) has the molecular formula C26H25ClN6O2 and a molecular weight of 488.98 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)-3-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]urea.

Molecular Properties

Compound Name1-(5-chloro-2-methoxyphenyl)-3-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]urea
PubChem CID50753216
Molecular FormulaC26H25ClN6O2
Molecular Weight488.98 g/mol
Exact Mass488.17
IUPAC Name1-(5-chloro-2-methoxyphenyl)-3-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]urea
SMILESCOc1ccc(Cl)cc1NC(=O)Nc1ccc(Nc2cc(Nc3ccc(C)cc3)nc(C)n2)cc1
InChIInChI=1S/C26H25ClN6O2/c1-16-4-7-19(8-5-16)30-24-15-25(29-17(2)28-24)31-20-9-11-21(12-10-20)32-26(34)33-22-14-18(27)6-13-23(22)35-3/h4-15H,1-3H3,(H2,32,33,34)(H2,28,29,30,31)
InChIKeyOUWBLJSRVHUJTP-UHFFFAOYSA-N
XLogP6.89
TPSA100.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.98
LogP ≤ 56.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 1-(5-chloro-2-methoxyphenyl)-3-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]urea with MolForge

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Related Compounds

N-(5-chloro-2-methoxyphenyl)-6-(3,4-dimethylanilino)-2-methylpyrimidine-4-carboxamide
CID 112849001
4-N-(5-chloro-2-methoxyphenyl)-6-N-(4-fluorophenyl)-2-methylpyrimidine-4,6-diamine
CID 112877874
1-(2-methoxy-5-methylphenyl)-3-(4-methylphenyl)urea
CID 16640797
1-(3,4-difluorophenyl)-3-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]urea
CID 122297642
4-N-(5-chloro-2-methoxyphenyl)-2-methyl-6-N-phenylpyrimidine-4,6-diamine
CID 112876894
1-(5-chloro-2-methoxyphenyl)-3-(2-methyl-1,3-benzothiazol-6-yl)urea
CID 121086658
4-N-(2-methoxy-5-methylphenyl)-2-methyl-6-N-(4-methylphenyl)pyrimidine-4,6-diamine
CID 112877102
1-(5-chloro-2-methoxyphenyl)-3-(4,6-dimethyl-2-pyridinyl)urea
CID 971831
6-(5-chloro-2-methoxyanilino)-N-(4-cyanophenyl)-2-methylpyrimidine-4-carboxamide
CID 112850402
N-(5-chloro-2-methoxyphenyl)-6-(2,5-dimethylanilino)-2-methylpyrimidine-4-carboxamide
CID 112848921
1-(2-ethoxyphenyl)-3-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]urea
CID 122297608
1-(4-chlorophenyl)-3-[4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]phenyl]urea
CID 42474625

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]urea?
The IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]urea (CID 50753216) is 1-(5-chloro-2-methoxyphenyl)-3-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]urea.
What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)-3-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]urea?
The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)-3-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]urea is COc1ccc(Cl)cc1NC(=O)Nc1ccc(Nc2cc(Nc3ccc(C)cc3)nc(C)n2)cc1.
What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)-3-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]urea?
The InChIKey is OUWBLJSRVHUJTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN6O2/c1-16-4-7-19(8-5-16)30-24-15-25(29-17(2)28-24)31-20-9-11-21(12-10-20)32-26(34)33-22-14-18(27)6-13-23(22)35-3/h4-15H,1-3H3,(H2,32,33,34)(H2,28,29,30,31).
What are the key properties of 1-(5-chloro-2-methoxyphenyl)-3-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]urea?
1-(5-chloro-2-methoxyphenyl)-3-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]urea has a molecular weight of 488.98 g/mol, XLogP of 6.89, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxyphenyl)-3-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]urea is sourced from PubChem (CID 50753216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).