ethyl 4-[2-[[6-(cyclopropylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate

C30H40N6O6 — CID 67464266

About ethyl 4-[2-[[6-(cyclopropylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate

ethyl 4-[2-[[6-(cyclopropylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate (PubChem CID 67464266) has the molecular formula C30H40N6O6 and a molecular weight of 580.69 g/mol. Its IUPAC name is ethyl 4-[2-[[6-(cyclopropylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[2-[[6-(cyclopropylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
• PubChem CID: 67464266
• Molecular Formula: C30H40N6O6
• Molecular Weight: 580.69 g/mol
• Exact Mass: 580.30
• IUPAC Name: ethyl 4-[2-[[6-(cyclopropylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
• SMILES: CCOC(=O)N1CCN(C(=O)C(CCC(=O)OC(C)(C)C)NC(=O)c2cc(NC3CC3)nc(-c3ccccc3)n2)CC1
• InChI: InChI=1S/C30H40N6O6/c1-5-41-29(40)36-17-15-35(16-18-36)28(39)22(13-14-25(37)42-30(2,3)4)33-27(38)23-19-24(31-21-11-12-21)34-26(32-23)20-9-7-6-8-10-20/h6-10,19,21-22H,5,11-18H2,1-4H3,(H,33,38)(H,31,32,34)
• InChIKey: WSVXWXJHONIATH-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 143.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.69
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[[6-(cyclopropylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate?

The IUPAC name of ethyl 4-[2-[[6-(cyclopropylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate (CID 67464266) is ethyl 4-[2-[[6-(cyclopropylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate.

What is the SMILES notation for ethyl 4-[2-[[6-(cyclopropylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate?

The canonical SMILES for ethyl 4-[2-[[6-(cyclopropylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C(CCC(=O)OC(C)(C)C)NC(=O)c2cc(NC3CC3)nc(-c3ccccc3)n2)CC1.

What is the InChIKey of ethyl 4-[2-[[6-(cyclopropylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate?

The InChIKey is WSVXWXJHONIATH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N6O6/c1-5-41-29(40)36-17-15-35(16-18-36)28(39)22(13-14-25(37)42-30(2,3)4)33-27(38)23-19-24(31-21-11-12-21)34-26(32-23)20-9-7-6-8-10-20/h6-10,19,21-22H,5,11-18H2,1-4H3,(H,33,38)(H,31,32,34).

What are the key properties of ethyl 4-[2-[[6-(cyclopropylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate?

ethyl 4-[2-[[6-(cyclopropylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate has a molecular weight of 580.69 g/mol, XLogP of 3.24, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[2-[[6-(cyclopropylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 67464266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).