tert-butyl 5-(5-amino-6-methoxypyrimidin-4-yl)oxy-1,3-dihydroisoindole-2-carboxylate

C18H22N4O4 — CID 146290935

IUPACtert-butyl 5-(5-amino-6-methoxypyrimidin-4-yl)oxy-1,3-dihydroisoindole-2-carboxylate
SMILESCOc1ncnc(Oc2ccc3c(c2)CN(C(=O)OC(C)(C)C)C3)c1N
InChIInChI=1S/C18H22N4O4/c1-18(2,3)26-17(23)22-8-11-5-6-13(7-12(11)9-22)25-16-14(19)15(24-4)20-10-21-16/h5-7,10H,8-9,19H2,1-4H3
InChIKeyZNJLJMKJHRXRHX-UHFFFAOYSA-N
MW358.40 g/mol
LogP3.11
Rot. Bonds3

About tert-butyl 5-(5-amino-6-methoxypyrimidin-4-yl)oxy-1,3-dihydroisoindole-2-carboxylate

tert-butyl 5-(5-amino-6-methoxypyrimidin-4-yl)oxy-1,3-dihydroisoindole-2-carboxylate (PubChem CID 146290935) has the molecular formula C18H22N4O4 and a molecular weight of 358.40 g/mol. Its IUPAC name is tert-butyl 5-(5-amino-6-methoxypyrimidin-4-yl)oxy-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(5-amino-6-methoxypyrimidin-4-yl)oxy-1,3-dihydroisoindole-2-carboxylate
PubChem CID146290935
Molecular FormulaC18H22N4O4
Molecular Weight358.40 g/mol
Exact Mass358.16
IUPAC Nametert-butyl 5-(5-amino-6-methoxypyrimidin-4-yl)oxy-1,3-dihydroisoindole-2-carboxylate
SMILESCOc1ncnc(Oc2ccc3c(c2)CN(C(=O)OC(C)(C)C)C3)c1N
InChIInChI=1S/C18H22N4O4/c1-18(2,3)26-17(23)22-8-11-5-6-13(7-12(11)9-22)25-16-14(19)15(24-4)20-10-21-16/h5-7,10H,8-9,19H2,1-4H3
InChIKeyZNJLJMKJHRXRHX-UHFFFAOYSA-N
XLogP3.11
TPSA99.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 5-propanoyl-1,3-dihydroisoindole-2-carboxylate
CID 154559806
2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindol-5-yl]-2-oxoacetic acid
CID 135388079
tert-butyl 5-(sulfanylmethyl)-1,3-dihydroisoindole-2-carboxylate
CID 129155247
tert-butyl 5-(N'-hydroxycarbamimidoyl)-1,3-dihydroisoindole-2-carboxylate
CID 86661808
tert-butyl 6-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;hydrochloride
CID 53487766
tert-butyl 4-(1H-inden-5-yloxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate
CID 158129088
tert-butyl 5-(cyclopropanecarbonylamino)-1,3-dihydroisoindole-2-carboxylate
CID 153322492
tert-butyl 6-(3-chlorophenoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 70276578
2-O-tert-butyl 5-O,6-O-dimethyl 1,3-dihydroisoindole-2,5,6-tricarboxylate
CID 154730420
[5-(5-amino-6-methoxypyrimidin-4-yl)oxy-2-fluorophenyl]methanol
CID 146290878
CID 153377731
CID 153377731
tert-butyl 5-[formyl(methyl)amino]-1,3-dihydroisoindole-2-carboxylate;methoxymethane
CID 177238690

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(5-amino-6-methoxypyrimidin-4-yl)oxy-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of tert-butyl 5-(5-amino-6-methoxypyrimidin-4-yl)oxy-1,3-dihydroisoindole-2-carboxylate (CID 146290935) is tert-butyl 5-(5-amino-6-methoxypyrimidin-4-yl)oxy-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 5-(5-amino-6-methoxypyrimidin-4-yl)oxy-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for tert-butyl 5-(5-amino-6-methoxypyrimidin-4-yl)oxy-1,3-dihydroisoindole-2-carboxylate is COc1ncnc(Oc2ccc3c(c2)CN(C(=O)OC(C)(C)C)C3)c1N.
What is the InChIKey of tert-butyl 5-(5-amino-6-methoxypyrimidin-4-yl)oxy-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is ZNJLJMKJHRXRHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4/c1-18(2,3)26-17(23)22-8-11-5-6-13(7-12(11)9-22)25-16-14(19)15(24-4)20-10-21-16/h5-7,10H,8-9,19H2,1-4H3.
What are the key properties of tert-butyl 5-(5-amino-6-methoxypyrimidin-4-yl)oxy-1,3-dihydroisoindole-2-carboxylate?
tert-butyl 5-(5-amino-6-methoxypyrimidin-4-yl)oxy-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 358.40 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(5-amino-6-methoxypyrimidin-4-yl)oxy-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 146290935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).