2-[(2S)-2-[(dimethylamino)methyl]-4-[6-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]-5-methyl-4H-pyrimidine-5-carboxylic acid

C25H38N8O4 — CID 153358345

About 2-[(2S)-2-[(dimethylamino)methyl]-4-[6-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]-5-methyl-4H-pyrimidine-5-carboxylic acid

2-[(2S)-2-[(dimethylamino)methyl]-4-[6-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]-5-methyl-4H-pyrimidine-5-carboxylic acid (PubChem CID 153358345) has the molecular formula C25H38N8O4 and a molecular weight of 514.63 g/mol. Its IUPAC name is 2-[(2S)-2-[(dimethylamino)methyl]-4-[6-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]-5-methyl-4H-pyrimidine-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(2S)-2-[(dimethylamino)methyl]-4-[6-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]-5-methyl-4H-pyrimidine-5-carboxylic acid
• PubChem CID: 153358345
• Molecular Formula: C25H38N8O4
• Molecular Weight: 514.63 g/mol
• Exact Mass: 514.30
• IUPAC Name: 2-[(2S)-2-[(dimethylamino)methyl]-4-[6-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]-5-methyl-4H-pyrimidine-5-carboxylic acid
• SMILES: CN(C)C[C@H]1CN(c2ncc3c(n2)CCN(C(=O)OC(C)(C)C)C3)CCN1C1=NCC(C)(C(=O)O)C=N1
• InChI: InChI=1S/C25H38N8O4/c1-24(2,3)37-23(36)32-8-7-19-17(12-32)11-26-22(29-19)31-9-10-33(18(14-31)13-30(5)6)21-27-15-25(4,16-28-21)20(34)35/h11,15,18H,7-10,12-14,16H2,1-6H3,(H,34,35)/t18-,25?/m0/s1
• InChIKey: YBYPFYJTNNZIFD-CPFIQGLUSA-N
• XLogP: 1.35
• TPSA: 127.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.63
LogP ≤ 5	1.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-[(dimethylamino)methyl]-4-[6-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]-5-methyl-4H-pyrimidine-5-carboxylic acid?

The IUPAC name of 2-[(2S)-2-[(dimethylamino)methyl]-4-[6-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]-5-methyl-4H-pyrimidine-5-carboxylic acid (CID 153358345) is 2-[(2S)-2-[(dimethylamino)methyl]-4-[6-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]-5-methyl-4H-pyrimidine-5-carboxylic acid.

What is the SMILES notation for 2-[(2S)-2-[(dimethylamino)methyl]-4-[6-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]-5-methyl-4H-pyrimidine-5-carboxylic acid?

The canonical SMILES for 2-[(2S)-2-[(dimethylamino)methyl]-4-[6-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]-5-methyl-4H-pyrimidine-5-carboxylic acid is CN(C)C[C@H]1CN(c2ncc3c(n2)CCN(C(=O)OC(C)(C)C)C3)CCN1C1=NCC(C)(C(=O)O)C=N1.

What is the InChIKey of 2-[(2S)-2-[(dimethylamino)methyl]-4-[6-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]-5-methyl-4H-pyrimidine-5-carboxylic acid?

The InChIKey is YBYPFYJTNNZIFD-CPFIQGLUSA-N. The full InChI is InChI=1S/C25H38N8O4/c1-24(2,3)37-23(36)32-8-7-19-17(12-32)11-26-22(29-19)31-9-10-33(18(14-31)13-30(5)6)21-27-15-25(4,16-28-21)20(34)35/h11,15,18H,7-10,12-14,16H2,1-6H3,(H,34,35)/t18-,25?/m0/s1.

What are the key properties of 2-[(2S)-2-[(dimethylamino)methyl]-4-[6-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]-5-methyl-4H-pyrimidine-5-carboxylic acid?

2-[(2S)-2-[(dimethylamino)methyl]-4-[6-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]-5-methyl-4H-pyrimidine-5-carboxylic acid has a molecular weight of 514.63 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-2-[(dimethylamino)methyl]-4-[6-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]-5-methyl-4H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 153358345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).