4-[2-(2,6-dichlorophenyl)-4-(3-ethynylphenyl)-1H-imidazol-5-yl]-N-[4-[2-(diethylamino)ethoxy]phenyl]pyrimidin-2-amine

C33H30Cl2N6O — CID 11284831

IUPAC4-[2-(2,6-dichlorophenyl)-4-(3-ethynylphenyl)-1H-imidazol-5-yl]-N-[4-[2-(diethylamino)ethoxy]phenyl]pyrimidin-2-amine
SMILESC#Cc1cccc(-c2nc(-c3c(Cl)cccc3Cl)[nH]c2-c2ccnc(Nc3ccc(OCCN(CC)CC)cc3)n2)c1
InChIInChI=1S/C33H30Cl2N6O/c1-4-22-9-7-10-23(21-22)30-31(40-32(39-30)29-26(34)11-8-12-27(29)35)28-17-18-36-33(38-28)37-24-13-15-25(16-14-24)42-20-19-41(5-2)6-3/h1,7-18,21H,5-6,19-20H2,2-3H3,(H,39,40)(H,36,37,38)
InChIKeyKQIBOMQRHBXXRD-UHFFFAOYSA-N
MW597.55 g/mol
LogP7.95
Rot. Bonds11

About 4-[2-(2,6-dichlorophenyl)-4-(3-ethynylphenyl)-1H-imidazol-5-yl]-N-[4-[2-(diethylamino)ethoxy]phenyl]pyrimidin-2-amine

4-[2-(2,6-dichlorophenyl)-4-(3-ethynylphenyl)-1H-imidazol-5-yl]-N-[4-[2-(diethylamino)ethoxy]phenyl]pyrimidin-2-amine (PubChem CID 11284831) has the molecular formula C33H30Cl2N6O and a molecular weight of 597.55 g/mol. Its IUPAC name is 4-[2-(2,6-dichlorophenyl)-4-(3-ethynylphenyl)-1H-imidazol-5-yl]-N-[4-[2-(diethylamino)ethoxy]phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[2-(2,6-dichlorophenyl)-4-(3-ethynylphenyl)-1H-imidazol-5-yl]-N-[4-[2-(diethylamino)ethoxy]phenyl]pyrimidin-2-amine
PubChem CID11284831
Molecular FormulaC33H30Cl2N6O
Molecular Weight597.55 g/mol
Exact Mass596.19
IUPAC Name4-[2-(2,6-dichlorophenyl)-4-(3-ethynylphenyl)-1H-imidazol-5-yl]-N-[4-[2-(diethylamino)ethoxy]phenyl]pyrimidin-2-amine
SMILESC#Cc1cccc(-c2nc(-c3c(Cl)cccc3Cl)[nH]c2-c2ccnc(Nc3ccc(OCCN(CC)CC)cc3)n2)c1
InChIInChI=1S/C33H30Cl2N6O/c1-4-22-9-7-10-23(21-22)30-31(40-32(39-30)29-26(34)11-8-12-27(29)35)28-17-18-36-33(38-28)37-24-13-15-25(16-14-24)42-20-19-41(5-2)6-3/h1,7-18,21H,5-6,19-20H2,2-3H3,(H,39,40)(H,36,37,38)
InChIKeyKQIBOMQRHBXXRD-UHFFFAOYSA-N
XLogP7.95
TPSA78.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.55
LogP ≤ 57.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,6-dichlorophenyl)-4-(3-ethynylphenyl)-1H-imidazol-5-yl]-N-[4-[2-(diethylamino)ethoxy]phenyl]pyrimidin-2-amine?
The IUPAC name of 4-[2-(2,6-dichlorophenyl)-4-(3-ethynylphenyl)-1H-imidazol-5-yl]-N-[4-[2-(diethylamino)ethoxy]phenyl]pyrimidin-2-amine (CID 11284831) is 4-[2-(2,6-dichlorophenyl)-4-(3-ethynylphenyl)-1H-imidazol-5-yl]-N-[4-[2-(diethylamino)ethoxy]phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-[2-(2,6-dichlorophenyl)-4-(3-ethynylphenyl)-1H-imidazol-5-yl]-N-[4-[2-(diethylamino)ethoxy]phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-[2-(2,6-dichlorophenyl)-4-(3-ethynylphenyl)-1H-imidazol-5-yl]-N-[4-[2-(diethylamino)ethoxy]phenyl]pyrimidin-2-amine is C#Cc1cccc(-c2nc(-c3c(Cl)cccc3Cl)[nH]c2-c2ccnc(Nc3ccc(OCCN(CC)CC)cc3)n2)c1.
What is the InChIKey of 4-[2-(2,6-dichlorophenyl)-4-(3-ethynylphenyl)-1H-imidazol-5-yl]-N-[4-[2-(diethylamino)ethoxy]phenyl]pyrimidin-2-amine?
The InChIKey is KQIBOMQRHBXXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30Cl2N6O/c1-4-22-9-7-10-23(21-22)30-31(40-32(39-30)29-26(34)11-8-12-27(29)35)28-17-18-36-33(38-28)37-24-13-15-25(16-14-24)42-20-19-41(5-2)6-3/h1,7-18,21H,5-6,19-20H2,2-3H3,(H,39,40)(H,36,37,38).
What are the key properties of 4-[2-(2,6-dichlorophenyl)-4-(3-ethynylphenyl)-1H-imidazol-5-yl]-N-[4-[2-(diethylamino)ethoxy]phenyl]pyrimidin-2-amine?
4-[2-(2,6-dichlorophenyl)-4-(3-ethynylphenyl)-1H-imidazol-5-yl]-N-[4-[2-(diethylamino)ethoxy]phenyl]pyrimidin-2-amine has a molecular weight of 597.55 g/mol, XLogP of 7.95, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,6-dichlorophenyl)-4-(3-ethynylphenyl)-1H-imidazol-5-yl]-N-[4-[2-(diethylamino)ethoxy]phenyl]pyrimidin-2-amine is sourced from PubChem (CID 11284831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).