7-(4-fluorophenyl)-5-methyl-2-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C22H22FN5O4 — CID 135419142

IUPAC7-(4-fluorophenyl)-5-methyl-2-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1cc(-c2nc3n(n2)C(c2ccc(F)cc2)C(C(N)=O)=C(C)N3)cc(OC)c1OC
InChIInChI=1S/C22H22FN5O4/c1-11-17(20(24)29)18(12-5-7-14(23)8-6-12)28-22(25-11)26-21(27-28)13-9-15(30-2)19(32-4)16(10-13)31-3/h5-10,18H,1-4H3,(H2,24,29)(H,25,26,27)
InChIKeyPQMNSEXBTSSKCD-UHFFFAOYSA-N
MW439.45 g/mol
LogP2.88
Rot. Bonds6

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

7-(4-fluorophenyl)-5-methyl-2-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135419142) has the molecular formula C22H22FN5O4 and a molecular weight of 439.45 g/mol. Its IUPAC name is 7-(4-fluorophenyl)-5-methyl-2-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name7-(4-fluorophenyl)-5-methyl-2-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID135419142
Molecular FormulaC22H22FN5O4
Molecular Weight439.45 g/mol
Exact Mass439.17
IUPAC Name7-(4-fluorophenyl)-5-methyl-2-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1cc(-c2nc3n(n2)C(c2ccc(F)cc2)C(C(N)=O)=C(C)N3)cc(OC)c1OC
InChIInChI=1S/C22H22FN5O4/c1-11-17(20(24)29)18(12-5-7-14(23)8-6-12)28-22(25-11)26-21(27-28)13-9-15(30-2)19(32-4)16(10-13)31-3/h5-10,18H,1-4H3,(H2,24,29)(H,25,26,27)
InChIKeyPQMNSEXBTSSKCD-UHFFFAOYSA-N
XLogP2.88
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.45
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

9-(3,4-dimethoxyphenyl)-2-(trifluoromethyl)-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one
CID 3237005
9-(3,4-dimethoxyphenyl)-2-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one
CID 3239342
7-(Benzo[d][1,3]dioxol-5-yl)-5-methyl-2-(m-tolyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 3239855
2-(3-Chlorophenyl)-7-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 3240835
2-(trifluoromethyl)-9-(2,3,4-trimethoxyphenyl)-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one
CID 3244691
9-(3-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one
CID 3245453
3-(4-methylphenyl)-1-(3,4,5-trimethoxybenzoyl)-1H-1,2,4-triazol-5-amine
CID 20898942
Ethyl 7-(3,4-dimethoxyphenyl)-2,5-dimethyl-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxylate
CID 135515077
Tubulin polymerization-IN-12
CID 162672183
1-[5-Methyl-7-(2,3,4-trimethoxyphenyl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 135572608
7-(2,4-Dimethoxyphenyl)-2-(3-hydroxypropyl)-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 4142633
7-(3,4-Dimethoxyphenyl)-5-methyl-N,2-diphenyl-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxamide
CID 4642830

Frequently Asked Questions

What is the IUPAC name of 7-(4-fluorophenyl)-5-methyl-2-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 7-(4-fluorophenyl)-5-methyl-2-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135419142) is 7-(4-fluorophenyl)-5-methyl-2-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 7-(4-fluorophenyl)-5-methyl-2-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 7-(4-fluorophenyl)-5-methyl-2-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is COc1cc(-c2nc3n(n2)C(c2ccc(F)cc2)C(C(N)=O)=C(C)N3)cc(OC)c1OC.
What is the InChIKey of 7-(4-fluorophenyl)-5-methyl-2-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is PQMNSEXBTSSKCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O4/c1-11-17(20(24)29)18(12-5-7-14(23)8-6-12)28-22(25-11)26-21(27-28)13-9-15(30-2)19(32-4)16(10-13)31-3/h5-10,18H,1-4H3,(H2,24,29)(H,25,26,27).
What are the key properties of 7-(4-fluorophenyl)-5-methyl-2-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
7-(4-fluorophenyl)-5-methyl-2-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 439.45 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-fluorophenyl)-5-methyl-2-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135419142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).