1-(5-chloro-2,6-diphenylpyrimidin-4-yl)oxy-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol

C29H30ClN3O4 — CID 57312967

IUPAC1-(5-chloro-2,6-diphenylpyrimidin-4-yl)oxy-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol
SMILESCOc1ccc(CCNCC(O)COc2nc(-c3ccccc3)nc(-c3ccccc3)c2Cl)cc1OC
InChIInChI=1S/C29H30ClN3O4/c1-35-24-14-13-20(17-25(24)36-2)15-16-31-18-23(34)19-37-29-26(30)27(21-9-5-3-6-10-21)32-28(33-29)22-11-7-4-8-12-22/h3-14,17,23,31,34H,15-16,18-19H2,1-2H3
InChIKeyBEBCNKRBQDWJAW-UHFFFAOYSA-N
MW520.03 g/mol
LogP5.05
Rot. Bonds12

About 1-(5-chloro-2,6-diphenylpyrimidin-4-yl)oxy-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol

1-(5-chloro-2,6-diphenylpyrimidin-4-yl)oxy-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol (PubChem CID 57312967) has the molecular formula C29H30ClN3O4 and a molecular weight of 520.03 g/mol. Its IUPAC name is 1-(5-chloro-2,6-diphenylpyrimidin-4-yl)oxy-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol.

Molecular Properties

Compound Name1-(5-chloro-2,6-diphenylpyrimidin-4-yl)oxy-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol
PubChem CID57312967
Molecular FormulaC29H30ClN3O4
Molecular Weight520.03 g/mol
Exact Mass519.19
IUPAC Name1-(5-chloro-2,6-diphenylpyrimidin-4-yl)oxy-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol
SMILESCOc1ccc(CCNCC(O)COc2nc(-c3ccccc3)nc(-c3ccccc3)c2Cl)cc1OC
InChIInChI=1S/C29H30ClN3O4/c1-35-24-14-13-20(17-25(24)36-2)15-16-31-18-23(34)19-37-29-26(30)27(21-9-5-3-6-10-21)32-28(33-29)22-11-7-4-8-12-22/h3-14,17,23,31,34H,15-16,18-19H2,1-2H3
InChIKeyBEBCNKRBQDWJAW-UHFFFAOYSA-N
XLogP5.05
TPSA85.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.03
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-(5-chloro-2,6-diphenylpyrimidin-4-yl)oxy-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol with MolForge

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Related Compounds

1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(3-methoxypyrazin-2-yl)oxypropan-2-ol
CID 154279168
(2S)-1-(4-chlorophenoxy)-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol
CID 2293457
1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-phenylmethoxypropan-2-ol
CID 102417589
(2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(2,6-dimethylphenoxy)propan-2-ol
CID 8017015
1-[4-(4-chloro-5-methyl-1H-imidazol-2-yl)phenoxy]-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol;dihydrochloride
CID 70391740
(2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(3-methylphenoxy)propan-2-ol;hydrochloride
CID 76968419
1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-[2-(2-methoxyethoxymethyl)phenoxy]propan-2-ol
CID 23471094
1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(4-nitrophenoxy)propan-2-ol;hydrochloride
CID 3030980
(2R)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol
CID 2293480
1-(2-chlorophenyl)-2-[2-(3,4-dimethoxyphenyl)ethylamino]ethanol;hydrochloride
CID 21406688
3-(3,4-dimethoxyphenyl)-1-[2-[2-hydroxy-3-(propylamino)propoxy]phenyl]propan-1-ol
CID 13374992
(2R)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(2,3-diphenylbenzo[g]indol-1-yl)propan-2-ol
CID 98183195

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2,6-diphenylpyrimidin-4-yl)oxy-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol?
The IUPAC name of 1-(5-chloro-2,6-diphenylpyrimidin-4-yl)oxy-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol (CID 57312967) is 1-(5-chloro-2,6-diphenylpyrimidin-4-yl)oxy-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol.
What is the SMILES notation for 1-(5-chloro-2,6-diphenylpyrimidin-4-yl)oxy-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol?
The canonical SMILES for 1-(5-chloro-2,6-diphenylpyrimidin-4-yl)oxy-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol is COc1ccc(CCNCC(O)COc2nc(-c3ccccc3)nc(-c3ccccc3)c2Cl)cc1OC.
What is the InChIKey of 1-(5-chloro-2,6-diphenylpyrimidin-4-yl)oxy-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol?
The InChIKey is BEBCNKRBQDWJAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN3O4/c1-35-24-14-13-20(17-25(24)36-2)15-16-31-18-23(34)19-37-29-26(30)27(21-9-5-3-6-10-21)32-28(33-29)22-11-7-4-8-12-22/h3-14,17,23,31,34H,15-16,18-19H2,1-2H3.
What are the key properties of 1-(5-chloro-2,6-diphenylpyrimidin-4-yl)oxy-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol?
1-(5-chloro-2,6-diphenylpyrimidin-4-yl)oxy-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol has a molecular weight of 520.03 g/mol, XLogP of 5.05, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2,6-diphenylpyrimidin-4-yl)oxy-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol is sourced from PubChem (CID 57312967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).