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

2-(5-amino-1,3-dihydroisoindol-2-yl)-6-methylpyridine-4-carboxamide
CID 114770305
2-(6-methoxy-2-methylpyrimidin-4-yl)-1,3-dihydroisoindol-5-amine
CID 66333890
methyl 4-methyl-6-[(3R)-3-methylpiperazin-1-yl]pyrimidine-2-carboxylate
CID 104976159
2-[1-(2-methoxycarbonyl-6-methylpyrimidin-4-yl)azetidin-3-yl]acetic acid
CID 66286199
methyl 4-[4-(1-hydroxyethyl)piperidin-1-yl]-6-methylpyrimidine-2-carboxylate
CID 106837278
methyl 4-[3-(aminomethyl)piperidin-1-yl]-6-methylpyrimidine-2-carboxylate
CID 66286109
methyl 4-(4-amino-3-methoxycarbonylpyrazol-1-yl)-6-methylpyrimidine-2-carboxylate
CID 107346354
1-(2-methoxycarbonyl-6-methylpyrimidin-4-yl)pyrrolidine-2-carboxylic acid
CID 66290680
methyl 4-(5-amino-2-chloroanilino)-6-methylpyrimidine-2-carboxylate
CID 66286908
4-(5-amino-1,3-dihydroisoindol-2-yl)-2-ethyl-1H-pyrimidin-6-one
CID 136979446
methyl 4-methyl-6-(1,2,4-triazol-1-yl)pyrimidine-2-carboxylate
CID 66285952
1-(2-methoxycarbonyl-6-methylpyrimidin-4-yl)-2-methylpiperidine-2-carboxylic acid
CID 104595800

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).