[3,5-dichloro-4-[4-(3-chlorophenyl)-5-[2-[4-[2-(diethylamino)ethoxy]anilino]pyrimidin-4-yl]-1H-imidazol-2-yl]phenyl]methanol

C32H31Cl3N6O2 — CID 11342673

IUPAC[3,5-dichloro-4-[4-(3-chlorophenyl)-5-[2-[4-[2-(diethylamino)ethoxy]anilino]pyrimidin-4-yl]-1H-imidazol-2-yl]phenyl]methanol
SMILESCCN(CC)CCOc1ccc(Nc2nccc(-c3[nH]c(-c4c(Cl)cc(CO)cc4Cl)nc3-c3cccc(Cl)c3)n2)cc1
InChIInChI=1S/C32H31Cl3N6O2/c1-3-41(4-2)14-15-43-24-10-8-23(9-11-24)37-32-36-13-12-27(38-32)30-29(21-6-5-7-22(33)18-21)39-31(40-30)28-25(34)16-20(19-42)17-26(28)35/h5-13,16-18,42H,3-4,14-15,19H2,1-2H3,(H,39,40)(H,36,37,38)
InChIKeyGXQYYVSMHUOPGZ-UHFFFAOYSA-N
MW638.00 g/mol
LogP8.12
Rot. Bonds12

About [3,5-dichloro-4-[4-(3-chlorophenyl)-5-[2-[4-[2-(diethylamino)ethoxy]anilino]pyrimidin-4-yl]-1H-imidazol-2-yl]phenyl]methanol

[3,5-dichloro-4-[4-(3-chlorophenyl)-5-[2-[4-[2-(diethylamino)ethoxy]anilino]pyrimidin-4-yl]-1H-imidazol-2-yl]phenyl]methanol (PubChem CID 11342673) has the molecular formula C32H31Cl3N6O2 and a molecular weight of 638.00 g/mol. Its IUPAC name is [3,5-dichloro-4-[4-(3-chlorophenyl)-5-[2-[4-[2-(diethylamino)ethoxy]anilino]pyrimidin-4-yl]-1H-imidazol-2-yl]phenyl]methanol.

Molecular Properties

Compound Name[3,5-dichloro-4-[4-(3-chlorophenyl)-5-[2-[4-[2-(diethylamino)ethoxy]anilino]pyrimidin-4-yl]-1H-imidazol-2-yl]phenyl]methanol
PubChem CID11342673
Molecular FormulaC32H31Cl3N6O2
Molecular Weight638.00 g/mol
Exact Mass636.16
IUPAC Name[3,5-dichloro-4-[4-(3-chlorophenyl)-5-[2-[4-[2-(diethylamino)ethoxy]anilino]pyrimidin-4-yl]-1H-imidazol-2-yl]phenyl]methanol
SMILESCCN(CC)CCOc1ccc(Nc2nccc(-c3[nH]c(-c4c(Cl)cc(CO)cc4Cl)nc3-c3cccc(Cl)c3)n2)cc1
InChIInChI=1S/C32H31Cl3N6O2/c1-3-41(4-2)14-15-43-24-10-8-23(9-11-24)37-32-36-13-12-27(38-32)30-29(21-6-5-7-22(33)18-21)39-31(40-30)28-25(34)16-20(19-42)17-26(28)35/h5-13,16-18,42H,3-4,14-15,19H2,1-2H3,(H,39,40)(H,36,37,38)
InChIKeyGXQYYVSMHUOPGZ-UHFFFAOYSA-N
XLogP8.12
TPSA99.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.00
LogP ≤ 58.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3,5-dichloro-4-[4-(3-chlorophenyl)-5-[2-[4-[2-(diethylamino)ethoxy]anilino]pyrimidin-4-yl]-1H-imidazol-2-yl]phenyl]methanol?
The IUPAC name of [3,5-dichloro-4-[4-(3-chlorophenyl)-5-[2-[4-[2-(diethylamino)ethoxy]anilino]pyrimidin-4-yl]-1H-imidazol-2-yl]phenyl]methanol (CID 11342673) is [3,5-dichloro-4-[4-(3-chlorophenyl)-5-[2-[4-[2-(diethylamino)ethoxy]anilino]pyrimidin-4-yl]-1H-imidazol-2-yl]phenyl]methanol.
What is the SMILES notation for [3,5-dichloro-4-[4-(3-chlorophenyl)-5-[2-[4-[2-(diethylamino)ethoxy]anilino]pyrimidin-4-yl]-1H-imidazol-2-yl]phenyl]methanol?
The canonical SMILES for [3,5-dichloro-4-[4-(3-chlorophenyl)-5-[2-[4-[2-(diethylamino)ethoxy]anilino]pyrimidin-4-yl]-1H-imidazol-2-yl]phenyl]methanol is CCN(CC)CCOc1ccc(Nc2nccc(-c3[nH]c(-c4c(Cl)cc(CO)cc4Cl)nc3-c3cccc(Cl)c3)n2)cc1.
What is the InChIKey of [3,5-dichloro-4-[4-(3-chlorophenyl)-5-[2-[4-[2-(diethylamino)ethoxy]anilino]pyrimidin-4-yl]-1H-imidazol-2-yl]phenyl]methanol?
The InChIKey is GXQYYVSMHUOPGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31Cl3N6O2/c1-3-41(4-2)14-15-43-24-10-8-23(9-11-24)37-32-36-13-12-27(38-32)30-29(21-6-5-7-22(33)18-21)39-31(40-30)28-25(34)16-20(19-42)17-26(28)35/h5-13,16-18,42H,3-4,14-15,19H2,1-2H3,(H,39,40)(H,36,37,38).
What are the key properties of [3,5-dichloro-4-[4-(3-chlorophenyl)-5-[2-[4-[2-(diethylamino)ethoxy]anilino]pyrimidin-4-yl]-1H-imidazol-2-yl]phenyl]methanol?
[3,5-dichloro-4-[4-(3-chlorophenyl)-5-[2-[4-[2-(diethylamino)ethoxy]anilino]pyrimidin-4-yl]-1H-imidazol-2-yl]phenyl]methanol has a molecular weight of 638.00 g/mol, XLogP of 8.12, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dichloro-4-[4-(3-chlorophenyl)-5-[2-[4-[2-(diethylamino)ethoxy]anilino]pyrimidin-4-yl]-1H-imidazol-2-yl]phenyl]methanol is sourced from PubChem (CID 11342673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).