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

C23H27N5O3 — CID 42474648

IUPAC1-(2-ethoxyphenyl)-3-[4-[(2-methyl-6-propoxypyrimidin-4-yl)amino]phenyl]urea
SMILESCCCOc1cc(Nc2ccc(NC(=O)Nc3ccccc3OCC)cc2)nc(C)n1
InChIInChI=1S/C23H27N5O3/c1-4-14-31-22-15-21(24-16(3)25-22)26-17-10-12-18(13-11-17)27-23(29)28-19-8-6-7-9-20(19)30-5-2/h6-13,15H,4-5,14H2,1-3H3,(H,24,25,26)(H2,27,28,29)
InChIKeyXEBNSHDJYDXNOL-UHFFFAOYSA-N
MW421.50 g/mol
LogP5.36
Rot. Bonds9

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

1-(2-ethoxyphenyl)-3-[4-[(2-methyl-6-propoxypyrimidin-4-yl)amino]phenyl]urea (PubChem CID 42474648) has the molecular formula C23H27N5O3 and a molecular weight of 421.50 g/mol. Its IUPAC name is 1-(2-ethoxyphenyl)-3-[4-[(2-methyl-6-propoxypyrimidin-4-yl)amino]phenyl]urea.

Molecular Properties

Compound Name1-(2-ethoxyphenyl)-3-[4-[(2-methyl-6-propoxypyrimidin-4-yl)amino]phenyl]urea
PubChem CID42474648
Molecular FormulaC23H27N5O3
Molecular Weight421.50 g/mol
Exact Mass421.21
IUPAC Name1-(2-ethoxyphenyl)-3-[4-[(2-methyl-6-propoxypyrimidin-4-yl)amino]phenyl]urea
SMILESCCCOc1cc(Nc2ccc(NC(=O)Nc3ccccc3OCC)cc2)nc(C)n1
InChIInChI=1S/C23H27N5O3/c1-4-14-31-22-15-21(24-16(3)25-22)26-17-10-12-18(13-11-17)27-23(29)28-19-8-6-7-9-20(19)30-5-2/h6-13,15H,4-5,14H2,1-3H3,(H,24,25,26)(H2,27,28,29)
InChIKeyXEBNSHDJYDXNOL-UHFFFAOYSA-N
XLogP5.36
TPSA97.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.50
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-(2-ethoxyphenyl)-3-[4-[(2-methyl-6-propoxypyrimidin-4-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
1-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-(2-ethoxyphenyl)urea
CID 122296675
1-[4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]phenyl]-3-phenylurea
CID 42474616
1-(4-chlorophenyl)-3-[4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]phenyl]urea
CID 42474625
2,3-dimethoxy-N-[4-[(2-methyl-6-propoxypyrimidin-4-yl)amino]phenyl]benzamide
CID 42474486
1-(2-ethoxyphenyl)-3-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]urea
CID 122286971
2,6-difluoro-N-[4-[(2-methyl-6-propoxypyrimidin-4-yl)amino]phenyl]benzamide
CID 42065448
N-[4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]phenyl]-2-ethylbutanamide
CID 42474406
1-(2-ethoxyphenyl)-3-(4-phenylphenyl)urea
CID 108867158
N-[4-[(2-methyl-6-propoxypyrimidin-4-yl)amino]phenyl]benzenesulfonamide
CID 42474846
N-[4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]phenyl]-2-fluorobenzamide
CID 42474427
1-[4-(dimethylamino)phenyl]-3-(2-ethoxyphenyl)urea
CID 108894849

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyphenyl)-3-[4-[(2-methyl-6-propoxypyrimidin-4-yl)amino]phenyl]urea?
The IUPAC name of 1-(2-ethoxyphenyl)-3-[4-[(2-methyl-6-propoxypyrimidin-4-yl)amino]phenyl]urea (CID 42474648) is 1-(2-ethoxyphenyl)-3-[4-[(2-methyl-6-propoxypyrimidin-4-yl)amino]phenyl]urea.
What is the SMILES notation for 1-(2-ethoxyphenyl)-3-[4-[(2-methyl-6-propoxypyrimidin-4-yl)amino]phenyl]urea?
The canonical SMILES for 1-(2-ethoxyphenyl)-3-[4-[(2-methyl-6-propoxypyrimidin-4-yl)amino]phenyl]urea is CCCOc1cc(Nc2ccc(NC(=O)Nc3ccccc3OCC)cc2)nc(C)n1.
What is the InChIKey of 1-(2-ethoxyphenyl)-3-[4-[(2-methyl-6-propoxypyrimidin-4-yl)amino]phenyl]urea?
The InChIKey is XEBNSHDJYDXNOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3/c1-4-14-31-22-15-21(24-16(3)25-22)26-17-10-12-18(13-11-17)27-23(29)28-19-8-6-7-9-20(19)30-5-2/h6-13,15H,4-5,14H2,1-3H3,(H,24,25,26)(H2,27,28,29).
What are the key properties of 1-(2-ethoxyphenyl)-3-[4-[(2-methyl-6-propoxypyrimidin-4-yl)amino]phenyl]urea?
1-(2-ethoxyphenyl)-3-[4-[(2-methyl-6-propoxypyrimidin-4-yl)amino]phenyl]urea has a molecular weight of 421.50 g/mol, XLogP of 5.36, 9 rotatable bonds, 3 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-propoxypyrimidin-4-yl)amino]phenyl]urea is sourced from PubChem (CID 42474648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).