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

C25H27FN4O4 — CID 137140762

IUPACethyl (7R)-7-[4-[(4-fluorophenyl)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(F)cc3)c(OC)c2)n2ncnc2N1
InChIInChI=1S/C25H27FN4O4/c1-4-6-19-22(24(31)33-5-2)23(30-25(29-19)27-15-28-30)17-9-12-20(21(13-17)32-3)34-14-16-7-10-18(26)11-8-16/h7-13,15,23H,4-6,14H2,1-3H3,(H,27,28,29)/t23-/m1/s1
InChIKeyWLAWJEZGKBHOGJ-HSZRJFAPSA-N
MW466.51 g/mol
LogP4.64
Rot. Bonds9

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

ethyl (7R)-7-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 137140762) has the molecular formula C25H27FN4O4 and a molecular weight of 466.51 g/mol. Its IUPAC name is ethyl (7R)-7-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (7R)-7-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID137140762
Molecular FormulaC25H27FN4O4
Molecular Weight466.51 g/mol
Exact Mass466.20
IUPAC Nameethyl (7R)-7-[4-[(4-fluorophenyl)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(F)cc3)c(OC)c2)n2ncnc2N1
InChIInChI=1S/C25H27FN4O4/c1-4-6-19-22(24(31)33-5-2)23(30-25(29-19)27-15-28-30)17-9-12-20(21(13-17)32-3)34-14-16-7-10-18(26)11-8-16/h7-13,15,23H,4-6,14H2,1-3H3,(H,27,28,29)/t23-/m1/s1
InChIKeyWLAWJEZGKBHOGJ-HSZRJFAPSA-N
XLogP4.64
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.51
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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
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
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
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 (7R)-7-[4-[(4-methylphenyl)methoxy]phenyl]-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 137140750
ethyl 7-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 2791008
benzyl (7R)-7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136828846
ethyl 7-(3,4-dihydroxyphenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 4860390
ethyl (7S)-7-(3-hydroxyphenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135611639
benzyl 7-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135825377
ethyl (7S)-7-(2,5-dimethoxyphenyl)-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136690520
ethyl (7S)-7-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 137140758

Frequently Asked Questions

What is the IUPAC name of ethyl (7R)-7-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of 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) is ethyl (7R)-7-[4-[(4-fluorophenyl)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 (7R)-7-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (7R)-7-[4-[(4-fluorophenyl)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(F)cc3)c(OC)c2)n2ncnc2N1.
What is the InChIKey of ethyl (7R)-7-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is WLAWJEZGKBHOGJ-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H27FN4O4/c1-4-6-19-22(24(31)33-5-2)23(30-25(29-19)27-15-28-30)17-9-12-20(21(13-17)32-3)34-14-16-7-10-18(26)11-8-16/h7-13,15,23H,4-6,14H2,1-3H3,(H,27,28,29)/t23-/m1/s1.
What are the key properties of ethyl (7R)-7-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl (7R)-7-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 466.51 g/mol, XLogP of 4.64, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (7R)-7-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 137140762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).