ethyl (7S)-7-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C25H26Cl2N4O4 — CID 137140805

IUPACethyl (7S)-7-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCCC1=C(C(=O)OCC)[C@H](c2ccc(OCc3ccc(Cl)cc3Cl)c(OC)c2)n2ncnc2N1
InChIInChI=1S/C25H26Cl2N4O4/c1-4-6-19-22(24(32)34-5-2)23(31-25(30-19)28-14-29-31)15-8-10-20(21(11-15)33-3)35-13-16-7-9-17(26)12-18(16)27/h7-12,14,23H,4-6,13H2,1-3H3,(H,28,29,30)/t23-/m0/s1
InChIKeyMIEHSJHWPJJJSF-QHCPKHFHSA-N
MW517.41 g/mol
LogP5.80
Rot. Bonds9

About ethyl (7S)-7-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

ethyl (7S)-7-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 137140805) has the molecular formula C25H26Cl2N4O4 and a molecular weight of 517.41 g/mol. Its IUPAC name is ethyl (7S)-7-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (7S)-7-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID137140805
Molecular FormulaC25H26Cl2N4O4
Molecular Weight517.41 g/mol
Exact Mass516.13
IUPAC Nameethyl (7S)-7-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCCC1=C(C(=O)OCC)[C@H](c2ccc(OCc3ccc(Cl)cc3Cl)c(OC)c2)n2ncnc2N1
InChIInChI=1S/C25H26Cl2N4O4/c1-4-6-19-22(24(32)34-5-2)23(31-25(30-19)28-14-29-31)15-8-10-20(21(11-15)33-3)35-13-16-7-9-17(26)12-18(16)27/h7-12,14,23H,4-6,13H2,1-3H3,(H,28,29,30)/t23-/m0/s1
InChIKeyMIEHSJHWPJJJSF-QHCPKHFHSA-N
XLogP5.80
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.41
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl (7S)-7-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

ethyl (7R)-7-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 137140762
ethyl (7R)-7-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 137140801
methyl 7-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135825415
ethyl 7-(4-chlorophenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 2942260
ethyl (7R)-7-(2,4-dichlorophenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 137085147
ethyl (7S)-7-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 137140749
7-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135643642
ethyl 7-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 2791008
ethyl (7S)-7-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 137140823
ethyl 7-[2-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135825978
ethyl 7-(3,4-dihydroxyphenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 4860390
(7R)-7-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135912843

Frequently Asked Questions

What is the IUPAC name of ethyl (7S)-7-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (7S)-7-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 137140805) is ethyl (7S)-7-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (7S)-7-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (7S)-7-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCCC1=C(C(=O)OCC)[C@H](c2ccc(OCc3ccc(Cl)cc3Cl)c(OC)c2)n2ncnc2N1.
What is the InChIKey of ethyl (7S)-7-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is MIEHSJHWPJJJSF-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H26Cl2N4O4/c1-4-6-19-22(24(32)34-5-2)23(31-25(30-19)28-14-29-31)15-8-10-20(21(11-15)33-3)35-13-16-7-9-17(26)12-18(16)27/h7-12,14,23H,4-6,13H2,1-3H3,(H,28,29,30)/t23-/m0/s1.
What are the key properties of ethyl (7S)-7-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl (7S)-7-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 517.41 g/mol, XLogP of 5.80, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (7S)-7-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 137140805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).