methyl 2-[2-[[2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-carbonyl]amino]phenyl]acetate

C29H32N4O5 — CID 139575969

About methyl 2-[2-[[2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-carbonyl]amino]phenyl]acetate

methyl 2-[2-[[2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-carbonyl]amino]phenyl]acetate (PubChem CID 139575969) has the molecular formula C29H32N4O5 and a molecular weight of 516.60 g/mol. Its IUPAC name is methyl 2-[2-[[2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-carbonyl]amino]phenyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-[[2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-carbonyl]amino]phenyl]acetate
• PubChem CID: 139575969
• Molecular Formula: C29H32N4O5
• Molecular Weight: 516.60 g/mol
• Exact Mass: 516.24
• IUPAC Name: methyl 2-[2-[[2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-carbonyl]amino]phenyl]acetate
• SMILES: COC(=O)Cc1ccccc1NC(=O)c1nc(-c2cccc(CNC(=O)OC(C)(C)C)c2)nc2c1CCC2
• InChI: InChI=1S/C29H32N4O5/c1-29(2,3)38-28(36)30-17-18-9-7-11-20(15-18)26-31-23-14-8-12-21(23)25(33-26)27(35)32-22-13-6-5-10-19(22)16-24(34)37-4/h5-7,9-11,13,15H,8,12,14,16-17H2,1-4H3,(H,30,36)(H,32,35)
• InChIKey: MFCNQOITAFTZGD-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 119.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.60
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-carbonyl]amino]phenyl]acetate?

The IUPAC name of methyl 2-[2-[[2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-carbonyl]amino]phenyl]acetate (CID 139575969) is methyl 2-[2-[[2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-carbonyl]amino]phenyl]acetate.

What is the SMILES notation for methyl 2-[2-[[2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-carbonyl]amino]phenyl]acetate?

The canonical SMILES for methyl 2-[2-[[2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-carbonyl]amino]phenyl]acetate is COC(=O)Cc1ccccc1NC(=O)c1nc(-c2cccc(CNC(=O)OC(C)(C)C)c2)nc2c1CCC2.

What is the InChIKey of methyl 2-[2-[[2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-carbonyl]amino]phenyl]acetate?

The InChIKey is MFCNQOITAFTZGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O5/c1-29(2,3)38-28(36)30-17-18-9-7-11-20(15-18)26-31-23-14-8-12-21(23)25(33-26)27(35)32-22-13-6-5-10-19(22)16-24(34)37-4/h5-7,9-11,13,15H,8,12,14,16-17H2,1-4H3,(H,30,36)(H,32,35).

What are the key properties of methyl 2-[2-[[2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-carbonyl]amino]phenyl]acetate?

methyl 2-[2-[[2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-carbonyl]amino]phenyl]acetate has a molecular weight of 516.60 g/mol, XLogP of 4.62, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[[2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-carbonyl]amino]phenyl]acetate is sourced from PubChem (CID 139575969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).