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

C22H21FN4O4 — CID 3281986

IUPACmethyl 7-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)Nc2ncnn2C1c1ccc(OCc2ccccc2F)c(OC)c1
InChIInChI=1S/C22H21FN4O4/c1-13-19(21(28)30-3)20(27-22(26-13)24-12-25-27)14-8-9-17(18(10-14)29-2)31-11-15-6-4-5-7-16(15)23/h4-10,12,20H,11H2,1-3H3,(H,24,25,26)
InChIKeyKCSWPPCSKUHYRK-UHFFFAOYSA-N
MW424.43 g/mol
LogP3.47
Rot. Bonds6

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

methyl 7-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 3281986) has the molecular formula C22H21FN4O4 and a molecular weight of 424.43 g/mol. Its IUPAC name is methyl 7-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 7-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID3281986
Molecular FormulaC22H21FN4O4
Molecular Weight424.43 g/mol
Exact Mass424.15
IUPAC Namemethyl 7-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)Nc2ncnn2C1c1ccc(OCc2ccccc2F)c(OC)c1
InChIInChI=1S/C22H21FN4O4/c1-13-19(21(28)30-3)20(27-22(26-13)24-12-25-27)14-8-9-17(18(10-14)29-2)31-11-15-6-4-5-7-16(15)23/h4-10,12,20H,11H2,1-3H3,(H,24,25,26)
InChIKeyKCSWPPCSKUHYRK-UHFFFAOYSA-N
XLogP3.47
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.43
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 7-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

(7R)-7-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136828378
7-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135825384
methyl (7R)-7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 1187717
(7R)-N-(2,4-dimethylphenyl)-7-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136824162
1-[7-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 135825406
methyl (7R)-7-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 137118266
(7R)-7-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136713005
benzyl 7-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135825447
7-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135825388
benzyl (7R)-7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136828846
methyl 7-(3,4-diethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 5061563
ethyl 7-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135826391

Frequently Asked Questions

What is the IUPAC name of methyl 7-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of methyl 7-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 3281986) is methyl 7-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 7-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 7-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)Nc2ncnn2C1c1ccc(OCc2ccccc2F)c(OC)c1.
What is the InChIKey of methyl 7-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is KCSWPPCSKUHYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O4/c1-13-19(21(28)30-3)20(27-22(26-13)24-12-25-27)14-8-9-17(18(10-14)29-2)31-11-15-6-4-5-7-16(15)23/h4-10,12,20H,11H2,1-3H3,(H,24,25,26).
What are the key properties of methyl 7-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
methyl 7-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 424.43 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3281986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).