methyl 4-(5-amino-1,3-dihydroisoindol-2-yl)-6-methylpyrimidine-2-carboxylate

C15H16N4O2 — CID 66285924

IUPACmethyl 4-(5-amino-1,3-dihydroisoindol-2-yl)-6-methylpyrimidine-2-carboxylate
SMILESCOC(=O)c1nc(C)cc(N2Cc3ccc(N)cc3C2)n1
InChIInChI=1S/C15H16N4O2/c1-9-5-13(18-14(17-9)15(20)21-2)19-7-10-3-4-12(16)6-11(10)8-19/h3-6H,7-8,16H2,1-2H3
InChIKeyKEZHMIJWKWILCP-UHFFFAOYSA-N
MW284.32 g/mol
LogP1.67
Rot. Bonds2

About methyl 4-(5-amino-1,3-dihydroisoindol-2-yl)-6-methylpyrimidine-2-carboxylate

methyl 4-(5-amino-1,3-dihydroisoindol-2-yl)-6-methylpyrimidine-2-carboxylate (PubChem CID 66285924) has the molecular formula C15H16N4O2 and a molecular weight of 284.32 g/mol. Its IUPAC name is methyl 4-(5-amino-1,3-dihydroisoindol-2-yl)-6-methylpyrimidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(5-amino-1,3-dihydroisoindol-2-yl)-6-methylpyrimidine-2-carboxylate
PubChem CID66285924
Molecular FormulaC15H16N4O2
Molecular Weight284.32 g/mol
Exact Mass284.13
IUPAC Namemethyl 4-(5-amino-1,3-dihydroisoindol-2-yl)-6-methylpyrimidine-2-carboxylate
SMILESCOC(=O)c1nc(C)cc(N2Cc3ccc(N)cc3C2)n1
InChIInChI=1S/C15H16N4O2/c1-9-5-13(18-14(17-9)15(20)21-2)19-7-10-3-4-12(16)6-11(10)8-19/h3-6H,7-8,16H2,1-2H3
InChIKeyKEZHMIJWKWILCP-UHFFFAOYSA-N
XLogP1.67
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

CID 127035917
CID 127035917
CID 46257813
CID 46257813
CID 50829664
CID 50829664
CID 50829685
CID 50829685
CID 172801577
CID 172801577
CID 24766736
CID 24766736
CID 50829675
CID 50829675
CID 50829684
CID 50829684
CID 66284811
CID 66284811
CID 66285456
CID 66285456
CID 66286431
CID 66286431
CID 66286453
CID 66286453

Frequently Asked Questions

What is the IUPAC name of methyl 4-(5-amino-1,3-dihydroisoindol-2-yl)-6-methylpyrimidine-2-carboxylate?
The IUPAC name of methyl 4-(5-amino-1,3-dihydroisoindol-2-yl)-6-methylpyrimidine-2-carboxylate (CID 66285924) is methyl 4-(5-amino-1,3-dihydroisoindol-2-yl)-6-methylpyrimidine-2-carboxylate.
What is the SMILES notation for methyl 4-(5-amino-1,3-dihydroisoindol-2-yl)-6-methylpyrimidine-2-carboxylate?
The canonical SMILES for methyl 4-(5-amino-1,3-dihydroisoindol-2-yl)-6-methylpyrimidine-2-carboxylate is COC(=O)c1nc(C)cc(N2Cc3ccc(N)cc3C2)n1.
What is the InChIKey of methyl 4-(5-amino-1,3-dihydroisoindol-2-yl)-6-methylpyrimidine-2-carboxylate?
The InChIKey is KEZHMIJWKWILCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O2/c1-9-5-13(18-14(17-9)15(20)21-2)19-7-10-3-4-12(16)6-11(10)8-19/h3-6H,7-8,16H2,1-2H3.
What are the key properties of methyl 4-(5-amino-1,3-dihydroisoindol-2-yl)-6-methylpyrimidine-2-carboxylate?
methyl 4-(5-amino-1,3-dihydroisoindol-2-yl)-6-methylpyrimidine-2-carboxylate has a molecular weight of 284.32 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5-amino-1,3-dihydroisoindol-2-yl)-6-methylpyrimidine-2-carboxylate is sourced from PubChem (CID 66285924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).