N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

C21H23N5O3 — CID 18190284

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCc1cc(C)n2nc(C(=O)N(Cc3ccc4c(c3)OCO4)C3CCCC3)nc2n1
InChIInChI=1S/C21H23N5O3/c1-13-9-14(2)26-21(22-13)23-19(24-26)20(27)25(16-5-3-4-6-16)11-15-7-8-17-18(10-15)29-12-28-17/h7-10,16H,3-6,11-12H2,1-2H3
InChIKeyBFGMFICBPGPJEK-UHFFFAOYSA-N
MW393.45 g/mol
LogP3.05
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 18190284) has the molecular formula C21H23N5O3 and a molecular weight of 393.45 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID18190284
Molecular FormulaC21H23N5O3
Molecular Weight393.45 g/mol
Exact Mass393.18
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCc1cc(C)n2nc(C(=O)N(Cc3ccc4c(c3)OCO4)C3CCCC3)nc2n1
InChIInChI=1S/C21H23N5O3/c1-13-9-14(2)26-21(22-13)23-19(24-26)20(27)25(16-5-3-4-6-16)11-15-7-8-17-18(10-15)29-12-28-17/h7-10,16H,3-6,11-12H2,1-2H3
InChIKeyBFGMFICBPGPJEK-UHFFFAOYSA-N
XLogP3.05
TPSA81.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentylpyridine-4-carboxamide
CID 8894049
N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-2,3-dimethylbenzamide
CID 30934258
N-cyclopropyl-5,7-dimethyl-N-[[(3R)-oxolan-3-yl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 94171321
N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentylquinoline-2-carboxamide
CID 18190249
N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-1,3-dimethyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 25468173
4-(aminomethyl)-N-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexylbenzamide
CID 119317902
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetate
CID 55665431
N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-4-phenylbenzamide
CID 18281010
N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopropylcyclobutanecarboxamide
CID 42723770
N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
CID 43030900
N-(1,3-benzodioxol-5-yl)-2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide
CID 38766637
N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-1-phenyltriazole-4-carboxamide
CID 39095509

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (CID 18190284) is N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is Cc1cc(C)n2nc(C(=O)N(Cc3ccc4c(c3)OCO4)C3CCCC3)nc2n1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is BFGMFICBPGPJEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3/c1-13-9-14(2)26-21(22-13)23-19(24-26)20(27)25(16-5-3-4-6-16)11-15-7-8-17-18(10-15)29-12-28-17/h7-10,16H,3-6,11-12H2,1-2H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 393.45 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 18190284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).