methyl 2-[[4,6-dimethyl-2-[3-[6-(2-methylbut-2-enoxy)-2-pyridinyl]prop-2-enylamino]pyrimidine-5-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C29H40N6O6 — CID 123664778

About methyl 2-[[4,6-dimethyl-2-[3-[6-(2-methylbut-2-enoxy)-2-pyridinyl]prop-2-enylamino]pyrimidine-5-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl 2-[[4,6-dimethyl-2-[3-[6-(2-methylbut-2-enoxy)-2-pyridinyl]prop-2-enylamino]pyrimidine-5-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 123664778) has the molecular formula C29H40N6O6 and a molecular weight of 568.68 g/mol. Its IUPAC name is methyl 2-[[4,6-dimethyl-2-[3-[6-(2-methylbut-2-enoxy)-2-pyridinyl]prop-2-enylamino]pyrimidine-5-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

• Compound Name: methyl 2-[[4,6-dimethyl-2-[3-[6-(2-methylbut-2-enoxy)-2-pyridinyl]prop-2-enylamino]pyrimidine-5-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• PubChem CID: 123664778
• Molecular Formula: C29H40N6O6
• Molecular Weight: 568.68 g/mol
• Exact Mass: 568.30
• IUPAC Name: methyl 2-[[4,6-dimethyl-2-[3-[6-(2-methylbut-2-enoxy)-2-pyridinyl]prop-2-enylamino]pyrimidine-5-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• SMILES: CC=C(C)COc1cccc(C=CCNc2nc(C)c(C(=O)NC(CNC(=O)OC(C)(C)C)C(=O)OC)c(C)n2)n1
• InChI: InChI=1S/C29H40N6O6/c1-9-18(2)17-40-23-14-10-12-21(34-23)13-11-15-30-27-32-19(3)24(20(4)33-27)25(36)35-22(26(37)39-8)16-31-28(38)41-29(5,6)7/h9-14,22H,15-17H2,1-8H3,(H,31,38)(H,35,36)(H,30,32,33)
• InChIKey: HWDOBFJGTHDKEM-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 153.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.68
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4,6-dimethyl-2-[3-[6-(2-methylbut-2-enoxy)-2-pyridinyl]prop-2-enylamino]pyrimidine-5-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The IUPAC name of methyl 2-[[4,6-dimethyl-2-[3-[6-(2-methylbut-2-enoxy)-2-pyridinyl]prop-2-enylamino]pyrimidine-5-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 123664778) is methyl 2-[[4,6-dimethyl-2-[3-[6-(2-methylbut-2-enoxy)-2-pyridinyl]prop-2-enylamino]pyrimidine-5-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

What is the SMILES notation for methyl 2-[[4,6-dimethyl-2-[3-[6-(2-methylbut-2-enoxy)-2-pyridinyl]prop-2-enylamino]pyrimidine-5-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The canonical SMILES for methyl 2-[[4,6-dimethyl-2-[3-[6-(2-methylbut-2-enoxy)-2-pyridinyl]prop-2-enylamino]pyrimidine-5-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CC=C(C)COc1cccc(C=CCNc2nc(C)c(C(=O)NC(CNC(=O)OC(C)(C)C)C(=O)OC)c(C)n2)n1.

What is the InChIKey of methyl 2-[[4,6-dimethyl-2-[3-[6-(2-methylbut-2-enoxy)-2-pyridinyl]prop-2-enylamino]pyrimidine-5-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The InChIKey is HWDOBFJGTHDKEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N6O6/c1-9-18(2)17-40-23-14-10-12-21(34-23)13-11-15-30-27-32-19(3)24(20(4)33-27)25(36)35-22(26(37)39-8)16-31-28(38)41-29(5,6)7/h9-14,22H,15-17H2,1-8H3,(H,31,38)(H,35,36)(H,30,32,33).

What are the key properties of methyl 2-[[4,6-dimethyl-2-[3-[6-(2-methylbut-2-enoxy)-2-pyridinyl]prop-2-enylamino]pyrimidine-5-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

methyl 2-[[4,6-dimethyl-2-[3-[6-(2-methylbut-2-enoxy)-2-pyridinyl]prop-2-enylamino]pyrimidine-5-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 568.68 g/mol, XLogP of 3.75, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[4,6-dimethyl-2-[3-[6-(2-methylbut-2-enoxy)-2-pyridinyl]prop-2-enylamino]pyrimidine-5-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 123664778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).