methyl (3R)-2-[2-(4-amino-6-methylpyrimidin-2-yl)sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

C18H20N4O3S — CID 40663563

IUPACmethyl (3R)-2-[2-(4-amino-6-methylpyrimidin-2-yl)sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)[C@H]1Cc2ccccc2CN1C(=O)CSc1nc(C)cc(N)n1
InChIInChI=1S/C18H20N4O3S/c1-11-7-15(19)21-18(20-11)26-10-16(23)22-9-13-6-4-3-5-12(13)8-14(22)17(24)25-2/h3-7,14H,8-10H2,1-2H3,(H2,19,20,21)/t14-/m1/s1
InChIKeyZPTXLLICZIMPJI-CQSZACIVSA-N
MW372.45 g/mol
LogP1.59
Rot. Bonds4

About methyl (3R)-2-[2-(4-amino-6-methylpyrimidin-2-yl)sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

methyl (3R)-2-[2-(4-amino-6-methylpyrimidin-2-yl)sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 40663563) has the molecular formula C18H20N4O3S and a molecular weight of 372.45 g/mol. Its IUPAC name is methyl (3R)-2-[2-(4-amino-6-methylpyrimidin-2-yl)sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R)-2-[2-(4-amino-6-methylpyrimidin-2-yl)sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID40663563
Molecular FormulaC18H20N4O3S
Molecular Weight372.45 g/mol
Exact Mass372.13
IUPAC Namemethyl (3R)-2-[2-(4-amino-6-methylpyrimidin-2-yl)sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)[C@H]1Cc2ccccc2CN1C(=O)CSc1nc(C)cc(N)n1
InChIInChI=1S/C18H20N4O3S/c1-11-7-15(19)21-18(20-11)26-10-16(23)22-9-13-6-4-3-5-12(13)8-14(22)17(24)25-2/h3-7,14H,8-10H2,1-2H3,(H2,19,20,21)/t14-/m1/s1
InChIKeyZPTXLLICZIMPJI-CQSZACIVSA-N
XLogP1.59
TPSA98.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (3R)-2-[2-(4-amino-6-methylpyrimidin-2-yl)sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate with MolForge

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Related Compounds

methyl (3S)-2-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8894364
methyl (3R)-2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 2465943
methyl 2-[2-[(3-methylphenyl)methylsulfanyl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 78824669
methyl 2-[2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 42915790
N-[2-(3-methoxyphenyl)ethyl]-2-[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 10205839
methyl (3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 101383894
methyl 2-[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 42888854
methyl 2-[2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 42918704
methyl 2-(4-amino-6-methylpyrimidin-2-yl)sulfanylacetate
CID 37192190
methyl 2-[2-(azepan-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 86908624
methyl 2-[2-(2-bromophenoxy)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 78635873
methyl 2-[2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 19505644

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-2-[2-(4-amino-6-methylpyrimidin-2-yl)sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of methyl (3R)-2-[2-(4-amino-6-methylpyrimidin-2-yl)sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 40663563) is methyl (3R)-2-[2-(4-amino-6-methylpyrimidin-2-yl)sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for methyl (3R)-2-[2-(4-amino-6-methylpyrimidin-2-yl)sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for methyl (3R)-2-[2-(4-amino-6-methylpyrimidin-2-yl)sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is COC(=O)[C@H]1Cc2ccccc2CN1C(=O)CSc1nc(C)cc(N)n1.
What is the InChIKey of methyl (3R)-2-[2-(4-amino-6-methylpyrimidin-2-yl)sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is ZPTXLLICZIMPJI-CQSZACIVSA-N. The full InChI is InChI=1S/C18H20N4O3S/c1-11-7-15(19)21-18(20-11)26-10-16(23)22-9-13-6-4-3-5-12(13)8-14(22)17(24)25-2/h3-7,14H,8-10H2,1-2H3,(H2,19,20,21)/t14-/m1/s1.
What are the key properties of methyl (3R)-2-[2-(4-amino-6-methylpyrimidin-2-yl)sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
methyl (3R)-2-[2-(4-amino-6-methylpyrimidin-2-yl)sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 372.45 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-2-[2-(4-amino-6-methylpyrimidin-2-yl)sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 40663563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).