1-[2-[4-(4-chloro-3-hydroxyphenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]propan-2-yl]-3-[4-[2-(dimethylamino)ethoxy]phenyl]urea

C28H31ClN6O3 — CID 22185427

IUPAC1-[2-[4-(4-chloro-3-hydroxyphenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]propan-2-yl]-3-[4-[2-(dimethylamino)ethoxy]phenyl]urea
SMILESCN(C)CCOc1ccc(NC(=O)NC(C)(C)c2nc(-c3ccc(Cl)c(O)c3)c(-c3ccncc3)[nH]2)cc1
InChIInChI=1S/C28H31ClN6O3/c1-28(2,34-27(37)31-20-6-8-21(9-7-20)38-16-15-35(3)4)26-32-24(18-11-13-30-14-12-18)25(33-26)19-5-10-22(29)23(36)17-19/h5-14,17,36H,15-16H2,1-4H3,(H,32,33)(H2,31,34,37)
InChIKeySSHPLHRQFSBKPJ-UHFFFAOYSA-N
MW535.05 g/mol
LogP5.49
Rot. Bonds9

About 1-[2-[4-(4-chloro-3-hydroxyphenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]propan-2-yl]-3-[4-[2-(dimethylamino)ethoxy]phenyl]urea

1-[2-[4-(4-chloro-3-hydroxyphenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]propan-2-yl]-3-[4-[2-(dimethylamino)ethoxy]phenyl]urea (PubChem CID 22185427) has the molecular formula C28H31ClN6O3 and a molecular weight of 535.05 g/mol. Its IUPAC name is 1-[2-[4-(4-chloro-3-hydroxyphenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]propan-2-yl]-3-[4-[2-(dimethylamino)ethoxy]phenyl]urea.

Molecular Properties

Compound Name1-[2-[4-(4-chloro-3-hydroxyphenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]propan-2-yl]-3-[4-[2-(dimethylamino)ethoxy]phenyl]urea
PubChem CID22185427
Molecular FormulaC28H31ClN6O3
Molecular Weight535.05 g/mol
Exact Mass534.21
IUPAC Name1-[2-[4-(4-chloro-3-hydroxyphenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]propan-2-yl]-3-[4-[2-(dimethylamino)ethoxy]phenyl]urea
SMILESCN(C)CCOc1ccc(NC(=O)NC(C)(C)c2nc(-c3ccc(Cl)c(O)c3)c(-c3ccncc3)[nH]2)cc1
InChIInChI=1S/C28H31ClN6O3/c1-28(2,34-27(37)31-20-6-8-21(9-7-20)38-16-15-35(3)4)26-32-24(18-11-13-30-14-12-18)25(33-26)19-5-10-22(29)23(36)17-19/h5-14,17,36H,15-16H2,1-4H3,(H,32,33)(H2,31,34,37)
InChIKeySSHPLHRQFSBKPJ-UHFFFAOYSA-N
XLogP5.49
TPSA115.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.05
LogP ≤ 55.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(4-chloro-3-hydroxyphenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]propan-2-yl]-3-[4-[2-(dimethylamino)ethoxy]phenyl]urea?
The IUPAC name of 1-[2-[4-(4-chloro-3-hydroxyphenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]propan-2-yl]-3-[4-[2-(dimethylamino)ethoxy]phenyl]urea (CID 22185427) is 1-[2-[4-(4-chloro-3-hydroxyphenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]propan-2-yl]-3-[4-[2-(dimethylamino)ethoxy]phenyl]urea.
What is the SMILES notation for 1-[2-[4-(4-chloro-3-hydroxyphenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]propan-2-yl]-3-[4-[2-(dimethylamino)ethoxy]phenyl]urea?
The canonical SMILES for 1-[2-[4-(4-chloro-3-hydroxyphenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]propan-2-yl]-3-[4-[2-(dimethylamino)ethoxy]phenyl]urea is CN(C)CCOc1ccc(NC(=O)NC(C)(C)c2nc(-c3ccc(Cl)c(O)c3)c(-c3ccncc3)[nH]2)cc1.
What is the InChIKey of 1-[2-[4-(4-chloro-3-hydroxyphenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]propan-2-yl]-3-[4-[2-(dimethylamino)ethoxy]phenyl]urea?
The InChIKey is SSHPLHRQFSBKPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN6O3/c1-28(2,34-27(37)31-20-6-8-21(9-7-20)38-16-15-35(3)4)26-32-24(18-11-13-30-14-12-18)25(33-26)19-5-10-22(29)23(36)17-19/h5-14,17,36H,15-16H2,1-4H3,(H,32,33)(H2,31,34,37).
What are the key properties of 1-[2-[4-(4-chloro-3-hydroxyphenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]propan-2-yl]-3-[4-[2-(dimethylamino)ethoxy]phenyl]urea?
1-[2-[4-(4-chloro-3-hydroxyphenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]propan-2-yl]-3-[4-[2-(dimethylamino)ethoxy]phenyl]urea has a molecular weight of 535.05 g/mol, XLogP of 5.49, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(4-chloro-3-hydroxyphenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]propan-2-yl]-3-[4-[2-(dimethylamino)ethoxy]phenyl]urea is sourced from PubChem (CID 22185427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).