tert-butyl 5-[(2,5-dichloropyrimidin-4-yl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate

C17H24Cl2N4O2 — CID 118390102

IUPACtert-butyl 5-[(2,5-dichloropyrimidin-4-yl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CCC(Nc3nc(Cl)ncc3Cl)CC2C1
InChIInChI=1S/C17H24Cl2N4O2/c1-17(2,3)25-16(24)23-8-10-4-5-12(6-11(10)9-23)21-14-13(18)7-20-15(19)22-14/h7,10-12H,4-6,8-9H2,1-3H3,(H,20,21,22)
InChIKeyYGSRNGSVLQEVHW-UHFFFAOYSA-N
MW387.31 g/mol
LogP4.23
Rot. Bonds2

About tert-butyl 5-[(2,5-dichloropyrimidin-4-yl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate

tert-butyl 5-[(2,5-dichloropyrimidin-4-yl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate (PubChem CID 118390102) has the molecular formula C17H24Cl2N4O2 and a molecular weight of 387.31 g/mol. Its IUPAC name is tert-butyl 5-[(2,5-dichloropyrimidin-4-yl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[(2,5-dichloropyrimidin-4-yl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
PubChem CID118390102
Molecular FormulaC17H24Cl2N4O2
Molecular Weight387.31 g/mol
Exact Mass386.13
IUPAC Nametert-butyl 5-[(2,5-dichloropyrimidin-4-yl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CCC(Nc3nc(Cl)ncc3Cl)CC2C1
InChIInChI=1S/C17H24Cl2N4O2/c1-17(2,3)25-16(24)23-8-10-4-5-12(6-11(10)9-23)21-14-13(18)7-20-15(19)22-14/h7,10-12H,4-6,8-9H2,1-3H3,(H,20,21,22)
InChIKeyYGSRNGSVLQEVHW-UHFFFAOYSA-N
XLogP4.23
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.31
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[(2,5-dichloropyrimidin-4-yl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate?
The IUPAC name of tert-butyl 5-[(2,5-dichloropyrimidin-4-yl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate (CID 118390102) is tert-butyl 5-[(2,5-dichloropyrimidin-4-yl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 5-[(2,5-dichloropyrimidin-4-yl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate?
The canonical SMILES for tert-butyl 5-[(2,5-dichloropyrimidin-4-yl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate is CC(C)(C)OC(=O)N1CC2CCC(Nc3nc(Cl)ncc3Cl)CC2C1.
What is the InChIKey of tert-butyl 5-[(2,5-dichloropyrimidin-4-yl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate?
The InChIKey is YGSRNGSVLQEVHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24Cl2N4O2/c1-17(2,3)25-16(24)23-8-10-4-5-12(6-11(10)9-23)21-14-13(18)7-20-15(19)22-14/h7,10-12H,4-6,8-9H2,1-3H3,(H,20,21,22).
What are the key properties of tert-butyl 5-[(2,5-dichloropyrimidin-4-yl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate?
tert-butyl 5-[(2,5-dichloropyrimidin-4-yl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate has a molecular weight of 387.31 g/mol, XLogP of 4.23, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[(2,5-dichloropyrimidin-4-yl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate is sourced from PubChem (CID 118390102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).