(2,4,6-trimethylphenyl) N-[[3-[2-(butan-2-ylamino)-2-oxoethyl]phenyl]methyl]-N-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate

C41H52N6O4 — CID 90755360

About (2,4,6-trimethylphenyl) N-[[3-[2-(butan-2-ylamino)-2-oxoethyl]phenyl]methyl]-N-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate

(2,4,6-trimethylphenyl) N-[[3-[2-(butan-2-ylamino)-2-oxoethyl]phenyl]methyl]-N-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate (PubChem CID 90755360) has the molecular formula C41H52N6O4 and a molecular weight of 692.91 g/mol. Its IUPAC name is (2,4,6-trimethylphenyl) N-[[3-[2-(butan-2-ylamino)-2-oxoethyl]phenyl]methyl]-N-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate.

Molecular Properties

• Compound Name: (2,4,6-trimethylphenyl) N-[[3-[2-(butan-2-ylamino)-2-oxoethyl]phenyl]methyl]-N-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate
• PubChem CID: 90755360
• Molecular Formula: C41H52N6O4
• Molecular Weight: 692.91 g/mol
• Exact Mass: 692.41
• IUPAC Name: (2,4,6-trimethylphenyl) N-[[3-[2-(butan-2-ylamino)-2-oxoethyl]phenyl]methyl]-N-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate
• SMILES: CCC(C)NC(=O)Cc1cccc(CN(C(=O)Oc2c(C)cc(C)cc2C)c2ccnc(Nc3cccc(OCCCN4CCCCC4)c3)n2)c1
• InChI: InChI=1S/C41H52N6O4/c1-6-32(5)43-38(48)26-33-13-10-14-34(25-33)28-47(41(49)51-39-30(3)23-29(2)24-31(39)4)37-17-18-42-40(45-37)44-35-15-11-16-36(27-35)50-22-12-21-46-19-8-7-9-20-46/h10-11,13-18,23-25,27,32H,6-9,12,19-22,26,28H2,1-5H3,(H,43,48)(H,42,44,45)
• InChIKey: CHCIBSDLZZMICC-UHFFFAOYSA-N
• XLogP: 8.06
• TPSA: 108.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.91
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,4,6-trimethylphenyl) N-[[3-[2-(butan-2-ylamino)-2-oxoethyl]phenyl]methyl]-N-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate?

The IUPAC name of (2,4,6-trimethylphenyl) N-[[3-[2-(butan-2-ylamino)-2-oxoethyl]phenyl]methyl]-N-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate (CID 90755360) is (2,4,6-trimethylphenyl) N-[[3-[2-(butan-2-ylamino)-2-oxoethyl]phenyl]methyl]-N-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate.

What is the SMILES notation for (2,4,6-trimethylphenyl) N-[[3-[2-(butan-2-ylamino)-2-oxoethyl]phenyl]methyl]-N-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate?

The canonical SMILES for (2,4,6-trimethylphenyl) N-[[3-[2-(butan-2-ylamino)-2-oxoethyl]phenyl]methyl]-N-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate is CCC(C)NC(=O)Cc1cccc(CN(C(=O)Oc2c(C)cc(C)cc2C)c2ccnc(Nc3cccc(OCCCN4CCCCC4)c3)n2)c1.

What is the InChIKey of (2,4,6-trimethylphenyl) N-[[3-[2-(butan-2-ylamino)-2-oxoethyl]phenyl]methyl]-N-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate?

The InChIKey is CHCIBSDLZZMICC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H52N6O4/c1-6-32(5)43-38(48)26-33-13-10-14-34(25-33)28-47(41(49)51-39-30(3)23-29(2)24-31(39)4)37-17-18-42-40(45-37)44-35-15-11-16-36(27-35)50-22-12-21-46-19-8-7-9-20-46/h10-11,13-18,23-25,27,32H,6-9,12,19-22,26,28H2,1-5H3,(H,43,48)(H,42,44,45).

What are the key properties of (2,4,6-trimethylphenyl) N-[[3-[2-(butan-2-ylamino)-2-oxoethyl]phenyl]methyl]-N-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate?

(2,4,6-trimethylphenyl) N-[[3-[2-(butan-2-ylamino)-2-oxoethyl]phenyl]methyl]-N-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate has a molecular weight of 692.91 g/mol, XLogP of 8.06, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2,4,6-trimethylphenyl) N-[[3-[2-(butan-2-ylamino)-2-oxoethyl]phenyl]methyl]-N-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate is sourced from PubChem (CID 90755360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).