tert-butyl 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dimethylphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C20H28N6O2 — CID 129044288

IUPACtert-butyl 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dimethylphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCc1cc(Nc2n[nH]c(N)n2)cc(C)c1C1=CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H28N6O2/c1-12-10-15(22-18-23-17(21)24-25-18)11-13(2)16(12)14-6-8-26(9-7-14)19(27)28-20(3,4)5/h6,10-11H,7-9H2,1-5H3,(H4,21,22,23,24,25)
InChIKeyYENRFQBKNJSMEV-UHFFFAOYSA-N
MW384.48 g/mol
LogP3.77
Rot. Bonds3

About tert-butyl 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dimethylphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dimethylphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 129044288) has the molecular formula C20H28N6O2 and a molecular weight of 384.48 g/mol. Its IUPAC name is tert-butyl 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dimethylphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dimethylphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID129044288
Molecular FormulaC20H28N6O2
Molecular Weight384.48 g/mol
Exact Mass384.23
IUPAC Nametert-butyl 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dimethylphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCc1cc(Nc2n[nH]c(N)n2)cc(C)c1C1=CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H28N6O2/c1-12-10-15(22-18-23-17(21)24-25-18)11-13(2)16(12)14-6-8-26(9-7-14)19(27)28-20(3,4)5/h6,10-11H,7-9H2,1-5H3,(H4,21,22,23,24,25)
InChIKeyYENRFQBKNJSMEV-UHFFFAOYSA-N
XLogP3.77
TPSA109.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dimethylphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-(2-fluoro-4-methoxycarbonyl-6-methylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 177300742
methyl 4-amino-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carboxylate
CID 121408974
tert-butyl 4-(6-amino-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 122602791
tert-butyl 4-(4-aminophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 53415310
tert-butyl 2-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-methylphenyl]phenoxy]acetate
CID 134470650
tert-butyl 4-(6-amino-5-fluoro-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 170340824
tert-butyl 4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-1,3-oxazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 45141050
tert-butyl 4-(5-methyl-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 70915305
tert-butyl 4-(4-methyl-1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 139916466
tert-butyl 4-pyridin-4-yl-3,6-dihydro-2H-pyridine-1-carboxylate;ethane
CID 144594549
tert-butyl 4-(4-amino-2-ethenyl-5-methylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 67155577
tert-butyl 4-[2-amino-5-(6-amino-3-pyridinyl)-6-methylpyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 70671675

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dimethylphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dimethylphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 129044288) is tert-butyl 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dimethylphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dimethylphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dimethylphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is Cc1cc(Nc2n[nH]c(N)n2)cc(C)c1C1=CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dimethylphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is YENRFQBKNJSMEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O2/c1-12-10-15(22-18-23-17(21)24-25-18)11-13(2)16(12)14-6-8-26(9-7-14)19(27)28-20(3,4)5/h6,10-11H,7-9H2,1-5H3,(H4,21,22,23,24,25).
What are the key properties of tert-butyl 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dimethylphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dimethylphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 384.48 g/mol, XLogP of 3.77, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dimethylphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 129044288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).