4-[4-(4-chlorophenyl)-2-(2,6-dichlorophenyl)-1H-imidazol-5-yl]-N-[4-[2-(diethylamino)ethoxy]phenyl]pyrimidin-2-amine

C31H29Cl3N6O — CID 11238839

IUPAC4-[4-(4-chlorophenyl)-2-(2,6-dichlorophenyl)-1H-imidazol-5-yl]-N-[4-[2-(diethylamino)ethoxy]phenyl]pyrimidin-2-amine
SMILESCCN(CC)CCOc1ccc(Nc2nccc(-c3[nH]c(-c4c(Cl)cccc4Cl)nc3-c3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C31H29Cl3N6O/c1-3-40(4-2)18-19-41-23-14-12-22(13-15-23)36-31-35-17-16-26(37-31)29-28(20-8-10-21(32)11-9-20)38-30(39-29)27-24(33)6-5-7-25(27)34/h5-17H,3-4,18-19H2,1-2H3,(H,38,39)(H,35,36,37)
InChIKeyQXTULYSTZCQUIT-UHFFFAOYSA-N
MW607.97 g/mol
LogP8.63
Rot. Bonds11

About 4-[4-(4-chlorophenyl)-2-(2,6-dichlorophenyl)-1H-imidazol-5-yl]-N-[4-[2-(diethylamino)ethoxy]phenyl]pyrimidin-2-amine

4-[4-(4-chlorophenyl)-2-(2,6-dichlorophenyl)-1H-imidazol-5-yl]-N-[4-[2-(diethylamino)ethoxy]phenyl]pyrimidin-2-amine (PubChem CID 11238839) has the molecular formula C31H29Cl3N6O and a molecular weight of 607.97 g/mol. Its IUPAC name is 4-[4-(4-chlorophenyl)-2-(2,6-dichlorophenyl)-1H-imidazol-5-yl]-N-[4-[2-(diethylamino)ethoxy]phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[4-(4-chlorophenyl)-2-(2,6-dichlorophenyl)-1H-imidazol-5-yl]-N-[4-[2-(diethylamino)ethoxy]phenyl]pyrimidin-2-amine
PubChem CID11238839
Molecular FormulaC31H29Cl3N6O
Molecular Weight607.97 g/mol
Exact Mass606.15
IUPAC Name4-[4-(4-chlorophenyl)-2-(2,6-dichlorophenyl)-1H-imidazol-5-yl]-N-[4-[2-(diethylamino)ethoxy]phenyl]pyrimidin-2-amine
SMILESCCN(CC)CCOc1ccc(Nc2nccc(-c3[nH]c(-c4c(Cl)cccc4Cl)nc3-c3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C31H29Cl3N6O/c1-3-40(4-2)18-19-41-23-14-12-22(13-15-23)36-31-35-17-16-26(37-31)29-28(20-8-10-21(32)11-9-20)38-30(39-29)27-24(33)6-5-7-25(27)34/h5-17H,3-4,18-19H2,1-2H3,(H,38,39)(H,35,36,37)
InChIKeyQXTULYSTZCQUIT-UHFFFAOYSA-N
XLogP8.63
TPSA78.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.97
LogP ≤ 58.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chlorophenyl)-2-(2,6-dichlorophenyl)-1H-imidazol-5-yl]-N-[4-[2-(diethylamino)ethoxy]phenyl]pyrimidin-2-amine?
The IUPAC name of 4-[4-(4-chlorophenyl)-2-(2,6-dichlorophenyl)-1H-imidazol-5-yl]-N-[4-[2-(diethylamino)ethoxy]phenyl]pyrimidin-2-amine (CID 11238839) is 4-[4-(4-chlorophenyl)-2-(2,6-dichlorophenyl)-1H-imidazol-5-yl]-N-[4-[2-(diethylamino)ethoxy]phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-[4-(4-chlorophenyl)-2-(2,6-dichlorophenyl)-1H-imidazol-5-yl]-N-[4-[2-(diethylamino)ethoxy]phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-[4-(4-chlorophenyl)-2-(2,6-dichlorophenyl)-1H-imidazol-5-yl]-N-[4-[2-(diethylamino)ethoxy]phenyl]pyrimidin-2-amine is CCN(CC)CCOc1ccc(Nc2nccc(-c3[nH]c(-c4c(Cl)cccc4Cl)nc3-c3ccc(Cl)cc3)n2)cc1.
What is the InChIKey of 4-[4-(4-chlorophenyl)-2-(2,6-dichlorophenyl)-1H-imidazol-5-yl]-N-[4-[2-(diethylamino)ethoxy]phenyl]pyrimidin-2-amine?
The InChIKey is QXTULYSTZCQUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29Cl3N6O/c1-3-40(4-2)18-19-41-23-14-12-22(13-15-23)36-31-35-17-16-26(37-31)29-28(20-8-10-21(32)11-9-20)38-30(39-29)27-24(33)6-5-7-25(27)34/h5-17H,3-4,18-19H2,1-2H3,(H,38,39)(H,35,36,37).
What are the key properties of 4-[4-(4-chlorophenyl)-2-(2,6-dichlorophenyl)-1H-imidazol-5-yl]-N-[4-[2-(diethylamino)ethoxy]phenyl]pyrimidin-2-amine?
4-[4-(4-chlorophenyl)-2-(2,6-dichlorophenyl)-1H-imidazol-5-yl]-N-[4-[2-(diethylamino)ethoxy]phenyl]pyrimidin-2-amine has a molecular weight of 607.97 g/mol, XLogP of 8.63, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chlorophenyl)-2-(2,6-dichlorophenyl)-1H-imidazol-5-yl]-N-[4-[2-(diethylamino)ethoxy]phenyl]pyrimidin-2-amine is sourced from PubChem (CID 11238839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).