methyl 6-amino-2-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxylate

C15H16N4O3 — CID 146043791

IUPACmethyl 6-amino-2-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(N)nc(N2Cc3ccccc3C(O)C2)n1
InChIInChI=1S/C15H16N4O3/c1-22-14(21)11-6-13(16)18-15(17-11)19-7-9-4-2-3-5-10(9)12(20)8-19/h2-6,12,20H,7-8H2,1H3,(H2,16,17,18)
InChIKeyIIFPQADQZSJSSN-UHFFFAOYSA-N
MW300.32 g/mol
LogP0.90
Rot. Bonds2

About methyl 6-amino-2-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxylate

methyl 6-amino-2-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxylate (PubChem CID 146043791) has the molecular formula C15H16N4O3 and a molecular weight of 300.32 g/mol. Its IUPAC name is methyl 6-amino-2-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-amino-2-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxylate
PubChem CID146043791
Molecular FormulaC15H16N4O3
Molecular Weight300.32 g/mol
Exact Mass300.12
IUPAC Namemethyl 6-amino-2-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(N)nc(N2Cc3ccccc3C(O)C2)n1
InChIInChI=1S/C15H16N4O3/c1-22-14(21)11-6-13(16)18-15(17-11)19-7-9-4-2-3-5-10(9)12(20)8-19/h2-6,12,20H,7-8H2,1H3,(H2,16,17,18)
InChIKeyIIFPQADQZSJSSN-UHFFFAOYSA-N
XLogP0.90
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 6-amino-2-(2-pyridin-3-ylmorpholin-4-yl)pyrimidine-4-carboxylate
CID 146039102
methyl 6-amino-2-(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)pyrimidine-4-carboxylate
CID 146045344
methyl 6-amino-4-phenylpyridine-2-carboxylate
CID 133098299
methyl 6-amino-2-[3-(imidazol-1-ylmethyl)piperidin-1-yl]pyrimidine-4-carboxylate
CID 154565616
methyl 2-(4-methylpiperazin-1-yl)-6-phenylpyrimidine-4-carboxylate
CID 82635947
methyl 6-amino-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]pyrimidine-4-carboxylate
CID 146041224
methyl 6-amino-2-[(1R,5S)-spiro[8-azabicyclo[3.2.1]octane-3,2'-morpholine]-4'-yl]pyrimidine-4-carboxylate;dihydrochloride
CID 154920751
methyl 5-(1,3-dihydroisoindol-2-yl)pyrazine-2-carboxylate
CID 114059785
methyl 2-(4-aminopiperidin-1-yl)-6-methylpyrimidine-4-carboxylate
CID 69357108
(2,6-dimethoxy-3-pyridinyl)-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 70774986
tert-butyl (4R)-4-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 95735407
(4S)-2-[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-4-ol
CID 96572485

Frequently Asked Questions

What is the IUPAC name of methyl 6-amino-2-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxylate?
The IUPAC name of methyl 6-amino-2-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxylate (CID 146043791) is methyl 6-amino-2-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 6-amino-2-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxylate?
The canonical SMILES for methyl 6-amino-2-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxylate is COC(=O)c1cc(N)nc(N2Cc3ccccc3C(O)C2)n1.
What is the InChIKey of methyl 6-amino-2-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxylate?
The InChIKey is IIFPQADQZSJSSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O3/c1-22-14(21)11-6-13(16)18-15(17-11)19-7-9-4-2-3-5-10(9)12(20)8-19/h2-6,12,20H,7-8H2,1H3,(H2,16,17,18).
What are the key properties of methyl 6-amino-2-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxylate?
methyl 6-amino-2-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxylate has a molecular weight of 300.32 g/mol, XLogP of 0.90, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-amino-2-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxylate is sourced from PubChem (CID 146043791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).