ethyl 6-[[(3S)-3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C19H24N4O4 — CID 55934489

About ethyl 6-[[(3S)-3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 6-[[(3S)-3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 55934489) has the molecular formula C19H24N4O4 and a molecular weight of 372.43 g/mol. Its IUPAC name is ethyl 6-[[(3S)-3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-[[(3S)-3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 55934489
• Molecular Formula: C19H24N4O4
• Molecular Weight: 372.43 g/mol
• Exact Mass: 372.18
• IUPAC Name: ethyl 6-[[(3S)-3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(CN2Cc3ccccc3C[C@H]2C(N)=O)NC(=O)NC1C
• InChI: InChI=1S/C19H24N4O4/c1-3-27-18(25)16-11(2)21-19(26)22-14(16)10-23-9-13-7-5-4-6-12(13)8-15(23)17(20)24/h4-7,11,15H,3,8-10H2,1-2H3,(H2,20,24)(H2,21,22,26)/t11?,15-/m0/s1
• InChIKey: KSMGCZYXKFMBGI-MHTVFEQDSA-N
• XLogP: 0.42
• TPSA: 113.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	372.43
LogP ≤ 5	0.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[(3S)-3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of ethyl 6-[[(3S)-3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 55934489) is ethyl 6-[[(3S)-3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

What is the SMILES notation for ethyl 6-[[(3S)-3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The canonical SMILES for ethyl 6-[[(3S)-3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2Cc3ccccc3C[C@H]2C(N)=O)NC(=O)NC1C.

What is the InChIKey of ethyl 6-[[(3S)-3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The InChIKey is KSMGCZYXKFMBGI-MHTVFEQDSA-N. The full InChI is InChI=1S/C19H24N4O4/c1-3-27-18(25)16-11(2)21-19(26)22-14(16)10-23-9-13-7-5-4-6-12(13)8-15(23)17(20)24/h4-7,11,15H,3,8-10H2,1-2H3,(H2,20,24)(H2,21,22,26)/t11?,15-/m0/s1.

What are the key properties of ethyl 6-[[(3S)-3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

ethyl 6-[[(3S)-3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 372.43 g/mol, XLogP of 0.42, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-[[(3S)-3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 55934489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).