5-[5-(2-aminopyrimidin-4-yl)-2-[1-[2-(4-chlorophenoxy)ethylamino]-2-methylpropan-2-yl]-1H-imidazol-4-yl]-2-chlorophenol;hydrochloride

C25H27Cl3N6O2 — CID 44535728

IUPAC5-[5-(2-aminopyrimidin-4-yl)-2-[1-[2-(4-chlorophenoxy)ethylamino]-2-methylpropan-2-yl]-1H-imidazol-4-yl]-2-chlorophenol;hydrochloride
SMILESCC(C)(CNCCOc1ccc(Cl)cc1)c1nc(-c2ccc(Cl)c(O)c2)c(-c2ccnc(N)n2)[nH]1.Cl
InChIInChI=1S/C25H26Cl2N6O2.ClH/c1-25(2,14-29-11-12-35-17-6-4-16(26)5-7-17)23-32-21(15-3-8-18(27)20(34)13-15)22(33-23)19-9-10-30-24(28)31-19;/h3-10,13,29,34H,11-12,14H2,1-2H3,(H,32,33)(H2,28,30,31);1H
InChIKeyVSUPZJBKZWSVDC-UHFFFAOYSA-N
MW549.89 g/mol
LogP5.50
Rot. Bonds9

About 5-[5-(2-aminopyrimidin-4-yl)-2-[1-[2-(4-chlorophenoxy)ethylamino]-2-methylpropan-2-yl]-1H-imidazol-4-yl]-2-chlorophenol;hydrochloride

5-[5-(2-aminopyrimidin-4-yl)-2-[1-[2-(4-chlorophenoxy)ethylamino]-2-methylpropan-2-yl]-1H-imidazol-4-yl]-2-chlorophenol;hydrochloride (PubChem CID 44535728) has the molecular formula C25H27Cl3N6O2 and a molecular weight of 549.89 g/mol. Its IUPAC name is 5-[5-(2-aminopyrimidin-4-yl)-2-[1-[2-(4-chlorophenoxy)ethylamino]-2-methylpropan-2-yl]-1H-imidazol-4-yl]-2-chlorophenol;hydrochloride.

Molecular Properties

Compound Name5-[5-(2-aminopyrimidin-4-yl)-2-[1-[2-(4-chlorophenoxy)ethylamino]-2-methylpropan-2-yl]-1H-imidazol-4-yl]-2-chlorophenol;hydrochloride
PubChem CID44535728
Molecular FormulaC25H27Cl3N6O2
Molecular Weight549.89 g/mol
Exact Mass548.13
IUPAC Name5-[5-(2-aminopyrimidin-4-yl)-2-[1-[2-(4-chlorophenoxy)ethylamino]-2-methylpropan-2-yl]-1H-imidazol-4-yl]-2-chlorophenol;hydrochloride
SMILESCC(C)(CNCCOc1ccc(Cl)cc1)c1nc(-c2ccc(Cl)c(O)c2)c(-c2ccnc(N)n2)[nH]1.Cl
InChIInChI=1S/C25H26Cl2N6O2.ClH/c1-25(2,14-29-11-12-35-17-6-4-16(26)5-7-17)23-32-21(15-3-8-18(27)20(34)13-15)22(33-23)19-9-10-30-24(28)31-19;/h3-10,13,29,34H,11-12,14H2,1-2H3,(H,32,33)(H2,28,30,31);1H
InChIKeyVSUPZJBKZWSVDC-UHFFFAOYSA-N
XLogP5.50
TPSA121.97 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.89
LogP ≤ 55.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[5-(2-aminopyrimidin-4-yl)-2-[1-[(3,4-dichlorophenyl)methylamino]-2-methylpropan-2-yl]-1H-imidazol-4-yl]-2-chlorophenol
CID 22185451
5-[2-[1-(butylamino)-2-methylpropan-2-yl]-5-pyridin-4-yl-1H-imidazol-4-yl]-2-chlorophenol
CID 154232971
2-chloro-5-[2-[1-[(3,4-difluorophenyl)methylamino]-2-methylpropan-2-yl]-5-pyridin-4-yl-1H-imidazol-4-yl]phenol
CID 22185416
2-chloro-5-[2-[1-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-2-methylpropan-2-yl]-5-pyridin-4-yl-1H-imidazol-4-yl]phenol
CID 44535397
1-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1H-imidazol-4-yl]phenyl]-3-(4-methoxyphenyl)urea
CID 118319483
1-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1H-imidazol-4-yl]-5-fluorophenyl]-3-(4-methoxyphenyl)urea
CID 118319384
N-butyl-2-[4-(4-chloro-3-hydroxyphenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]-2-methylpropanamide
CID 23614991
2-chloro-5-[2-[2-[2-methyl-1-(pentylamino)propan-2-yl]-4-pyridinyl]-1H-imidazol-5-yl]phenol
CID 91606363
2-(4-chlorophenoxy)-N-ethylethanamine;hydrochloride
CID 75531594
N-[3-[[4-[4-(4-chloro-3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide
CID 162674700
N-[2-(4-chlorophenoxy)ethyl]-4,6-dimethylpyrimidin-2-amine
CID 78848661
N'-tert-butyl-N-[2-(4-chlorophenoxy)ethyl]ethane-1,2-diamine
CID 113405421

Frequently Asked Questions

What is the IUPAC name of 5-[5-(2-aminopyrimidin-4-yl)-2-[1-[2-(4-chlorophenoxy)ethylamino]-2-methylpropan-2-yl]-1H-imidazol-4-yl]-2-chlorophenol;hydrochloride?
The IUPAC name of 5-[5-(2-aminopyrimidin-4-yl)-2-[1-[2-(4-chlorophenoxy)ethylamino]-2-methylpropan-2-yl]-1H-imidazol-4-yl]-2-chlorophenol;hydrochloride (CID 44535728) is 5-[5-(2-aminopyrimidin-4-yl)-2-[1-[2-(4-chlorophenoxy)ethylamino]-2-methylpropan-2-yl]-1H-imidazol-4-yl]-2-chlorophenol;hydrochloride.
What is the SMILES notation for 5-[5-(2-aminopyrimidin-4-yl)-2-[1-[2-(4-chlorophenoxy)ethylamino]-2-methylpropan-2-yl]-1H-imidazol-4-yl]-2-chlorophenol;hydrochloride?
The canonical SMILES for 5-[5-(2-aminopyrimidin-4-yl)-2-[1-[2-(4-chlorophenoxy)ethylamino]-2-methylpropan-2-yl]-1H-imidazol-4-yl]-2-chlorophenol;hydrochloride is CC(C)(CNCCOc1ccc(Cl)cc1)c1nc(-c2ccc(Cl)c(O)c2)c(-c2ccnc(N)n2)[nH]1.Cl.
What is the InChIKey of 5-[5-(2-aminopyrimidin-4-yl)-2-[1-[2-(4-chlorophenoxy)ethylamino]-2-methylpropan-2-yl]-1H-imidazol-4-yl]-2-chlorophenol;hydrochloride?
The InChIKey is VSUPZJBKZWSVDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2N6O2.ClH/c1-25(2,14-29-11-12-35-17-6-4-16(26)5-7-17)23-32-21(15-3-8-18(27)20(34)13-15)22(33-23)19-9-10-30-24(28)31-19;/h3-10,13,29,34H,11-12,14H2,1-2H3,(H,32,33)(H2,28,30,31);1H.
What are the key properties of 5-[5-(2-aminopyrimidin-4-yl)-2-[1-[2-(4-chlorophenoxy)ethylamino]-2-methylpropan-2-yl]-1H-imidazol-4-yl]-2-chlorophenol;hydrochloride?
5-[5-(2-aminopyrimidin-4-yl)-2-[1-[2-(4-chlorophenoxy)ethylamino]-2-methylpropan-2-yl]-1H-imidazol-4-yl]-2-chlorophenol;hydrochloride has a molecular weight of 549.89 g/mol, XLogP of 5.50, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(2-aminopyrimidin-4-yl)-2-[1-[2-(4-chlorophenoxy)ethylamino]-2-methylpropan-2-yl]-1H-imidazol-4-yl]-2-chlorophenol;hydrochloride is sourced from PubChem (CID 44535728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).