1-(4-chlorophenyl)-3-[4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]phenyl]urea

C20H20ClN5O2 — CID 42474625

IUPAC1-(4-chlorophenyl)-3-[4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]phenyl]urea
SMILESCCOc1cc(Nc2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2)nc(C)n1
InChIInChI=1S/C20H20ClN5O2/c1-3-28-19-12-18(22-13(2)23-19)24-15-8-10-17(11-9-15)26-20(27)25-16-6-4-14(21)5-7-16/h4-12H,3H2,1-2H3,(H,22,23,24)(H2,25,26,27)
InChIKeyOXQUINVCZJEWMU-UHFFFAOYSA-N
MW397.87 g/mol
LogP5.22
Rot. Bonds6

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

1-(4-chlorophenyl)-3-[4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]phenyl]urea (PubChem CID 42474625) has the molecular formula C20H20ClN5O2 and a molecular weight of 397.87 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]phenyl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]phenyl]urea
PubChem CID42474625
Molecular FormulaC20H20ClN5O2
Molecular Weight397.87 g/mol
Exact Mass397.13
IUPAC Name1-(4-chlorophenyl)-3-[4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]phenyl]urea
SMILESCCOc1cc(Nc2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2)nc(C)n1
InChIInChI=1S/C20H20ClN5O2/c1-3-28-19-12-18(22-13(2)23-19)24-15-8-10-17(11-9-15)26-20(27)25-16-6-4-14(21)5-7-16/h4-12H,3H2,1-2H3,(H,22,23,24)(H2,25,26,27)
InChIKeyOXQUINVCZJEWMU-UHFFFAOYSA-N
XLogP5.22
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.87
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]phenyl]-3-phenylurea
CID 42474616
6-(4-chloroanilino)-N-(4-ethoxyphenyl)-2-methylpyrimidine-4-carboxamide
CID 112850131
N-[4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]phenyl]-2-ethylbutanamide
CID 42474406
4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]benzoic acid
CID 66331884
N-[4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]phenyl]-2-fluorobenzamide
CID 42474427
2-chloro-5-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]benzoic acid
CID 66333309
2-chloro-N-[4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]phenyl]-4-fluorobenzamide
CID 42474455
1-(2-ethoxyphenyl)-3-[4-[(2-methyl-6-propoxypyrimidin-4-yl)amino]phenyl]urea
CID 42474648
1-(4-chlorophenyl)-3-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]urea
CID 50747982
1-(5-chloro-2-methoxyphenyl)-3-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]urea
CID 50753216
1-(2-ethoxyphenyl)-3-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]urea
CID 122297608
4-chloro-N-[4-[(2-methyl-6-propoxypyrimidin-4-yl)amino]phenyl]benzenesulfonamide
CID 42474856

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]phenyl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]phenyl]urea (CID 42474625) is 1-(4-chlorophenyl)-3-[4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]phenyl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]phenyl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]phenyl]urea is CCOc1cc(Nc2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2)nc(C)n1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]phenyl]urea?
The InChIKey is OXQUINVCZJEWMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O2/c1-3-28-19-12-18(22-13(2)23-19)24-15-8-10-17(11-9-15)26-20(27)25-16-6-4-14(21)5-7-16/h4-12H,3H2,1-2H3,(H,22,23,24)(H2,25,26,27).
What are the key properties of 1-(4-chlorophenyl)-3-[4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]phenyl]urea?
1-(4-chlorophenyl)-3-[4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]phenyl]urea has a molecular weight of 397.87 g/mol, XLogP of 5.22, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]phenyl]urea is sourced from PubChem (CID 42474625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).