ethyl 4-amino-2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-5-carboxylate

C16H18N4O2 — CID 6472680

IUPACethyl 4-amino-2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(N2CCc3ccccc3C2)nc1N
InChIInChI=1S/C16H18N4O2/c1-2-22-15(21)13-9-18-16(19-14(13)17)20-8-7-11-5-3-4-6-12(11)10-20/h3-6,9H,2,7-8,10H2,1H3,(H2,17,18,19)
InChIKeyMNHBKJZXVCFZGG-UHFFFAOYSA-N
MW298.35 g/mol
LogP1.80
Rot. Bonds3

About ethyl 4-amino-2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-5-carboxylate

ethyl 4-amino-2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-5-carboxylate (PubChem CID 6472680) has the molecular formula C16H18N4O2 and a molecular weight of 298.35 g/mol. Its IUPAC name is ethyl 4-amino-2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-5-carboxylate
PubChem CID6472680
Molecular FormulaC16H18N4O2
Molecular Weight298.35 g/mol
Exact Mass298.14
IUPAC Nameethyl 4-amino-2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(N2CCc3ccccc3C2)nc1N
InChIInChI=1S/C16H18N4O2/c1-2-22-15(21)13-9-18-16(19-14(13)17)20-8-7-11-5-3-4-6-12(11)10-20/h3-6,9H,2,7-8,10H2,1H3,(H2,17,18,19)
InChIKeyMNHBKJZXVCFZGG-UHFFFAOYSA-N
XLogP1.80
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-5-carboxylate (CID 6472680) is ethyl 4-amino-2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(N2CCc3ccccc3C2)nc1N.
What is the InChIKey of ethyl 4-amino-2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-5-carboxylate?
The InChIKey is MNHBKJZXVCFZGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2/c1-2-22-15(21)13-9-18-16(19-14(13)17)20-8-7-11-5-3-4-6-12(11)10-20/h3-6,9H,2,7-8,10H2,1H3,(H2,17,18,19).
What are the key properties of ethyl 4-amino-2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-5-carboxylate?
ethyl 4-amino-2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-5-carboxylate has a molecular weight of 298.35 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-5-carboxylate is sourced from PubChem (CID 6472680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).