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

C23H23N5O6 — CID 135935488

IUPAC(7S)-7-(1,3-benzodioxol-5-yl)-5-methyl-2-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1cc(-c2nc3n(n2)[C@@H](c2ccc4c(c2)OCO4)C(C(N)=O)=C(C)N3)cc(OC)c1OC
InChIInChI=1S/C23H23N5O6/c1-11-18(21(24)29)19(12-5-6-14-15(7-12)34-10-33-14)28-23(25-11)26-22(27-28)13-8-16(30-2)20(32-4)17(9-13)31-3/h5-9,19H,10H2,1-4H3,(H2,24,29)(H,25,26,27)/t19-/m0/s1
InChIKeyPOSVARWOQLUPEK-IBGZPJMESA-N
MW465.47 g/mol
LogP2.47
Rot. Bonds6

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

(7S)-7-(1,3-benzodioxol-5-yl)-5-methyl-2-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135935488) has the molecular formula C23H23N5O6 and a molecular weight of 465.47 g/mol. Its IUPAC name is (7S)-7-(1,3-benzodioxol-5-yl)-5-methyl-2-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name(7S)-7-(1,3-benzodioxol-5-yl)-5-methyl-2-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID135935488
Molecular FormulaC23H23N5O6
Molecular Weight465.47 g/mol
Exact Mass465.16
IUPAC Name(7S)-7-(1,3-benzodioxol-5-yl)-5-methyl-2-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1cc(-c2nc3n(n2)[C@@H](c2ccc4c(c2)OCO4)C(C(N)=O)=C(C)N3)cc(OC)c1OC
InChIInChI=1S/C23H23N5O6/c1-11-18(21(24)29)19(12-5-6-14-15(7-12)34-10-33-14)28-23(25-11)26-22(27-28)13-8-16(30-2)20(32-4)17(9-13)31-3/h5-9,19H,10H2,1-4H3,(H2,24,29)(H,25,26,27)/t19-/m0/s1
InChIKeyPOSVARWOQLUPEK-IBGZPJMESA-N
XLogP2.47
TPSA131.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.47
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

7-(1,3-benzodioxol-5-yl)-5-methyl-2-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135554058
7-(1,3-benzodioxol-5-yl)-2-(4-tert-butylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135822951
7-(3-bromophenyl)-5-methyl-2-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135768888
7-(1,3-benzodioxol-5-yl)-2-(3-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135704172
7-(1,3-benzodioxol-5-yl)-5-methyl-2-naphthalen-1-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135692996
(7R)-2-(4-methoxyphenyl)-5-methyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136711303
5-methyl-7-(5-methylfuran-2-yl)-2-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135719454
5-methyl-7-pyridin-2-yl-2-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135841042
7-(3,4-dimethoxyphenyl)-2-(3,5-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135681395
7-(3,4-dimethoxyphenyl)-2-(3,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135796095
2-(4-tert-butylphenyl)-5-methyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135734377
(7R)-2-(3,4-dimethoxyphenyl)-7-(4-ethoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135877504

Frequently Asked Questions

What is the IUPAC name of (7S)-7-(1,3-benzodioxol-5-yl)-5-methyl-2-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of (7S)-7-(1,3-benzodioxol-5-yl)-5-methyl-2-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135935488) is (7S)-7-(1,3-benzodioxol-5-yl)-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 (7S)-7-(1,3-benzodioxol-5-yl)-5-methyl-2-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for (7S)-7-(1,3-benzodioxol-5-yl)-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@@H](c2ccc4c(c2)OCO4)C(C(N)=O)=C(C)N3)cc(OC)c1OC.
What is the InChIKey of (7S)-7-(1,3-benzodioxol-5-yl)-5-methyl-2-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is POSVARWOQLUPEK-IBGZPJMESA-N. The full InChI is InChI=1S/C23H23N5O6/c1-11-18(21(24)29)19(12-5-6-14-15(7-12)34-10-33-14)28-23(25-11)26-22(27-28)13-8-16(30-2)20(32-4)17(9-13)31-3/h5-9,19H,10H2,1-4H3,(H2,24,29)(H,25,26,27)/t19-/m0/s1.
What are the key properties of (7S)-7-(1,3-benzodioxol-5-yl)-5-methyl-2-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
(7S)-7-(1,3-benzodioxol-5-yl)-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 465.47 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-(1,3-benzodioxol-5-yl)-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 135935488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).