[2-[[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]carbamoyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate

C30H36N4O7 — CID 19024033

About [2-[[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]carbamoyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate

[2-[[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]carbamoyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate (PubChem CID 19024033) has the molecular formula C30H36N4O7 and a molecular weight of 564.64 g/mol. Its IUPAC name is [2-[[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]carbamoyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate.

Molecular Properties

• Compound Name: [2-[[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]carbamoyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate
• PubChem CID: 19024033
• Molecular Formula: C30H36N4O7
• Molecular Weight: 564.64 g/mol
• Exact Mass: 564.26
• IUPAC Name: [2-[[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]carbamoyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate
• SMILES: COc1cc(Cc2cnc(NC(=O)C3(C)CCc4c(C)c(OC(C)=O)c(C)c(C)c4O3)nc2N)cc(OC)c1OC
• InChI: InChI=1S/C30H36N4O7/c1-15-16(2)25-21(17(3)24(15)40-18(4)35)9-10-30(5,41-25)28(36)34-29-32-14-20(27(31)33-29)11-19-12-22(37-6)26(39-8)23(13-19)38-7/h12-14H,9-11H2,1-8H3,(H3,31,32,33,34,36)
• InChIKey: SQCSAVOATUBLAU-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 144.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.64
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]carbamoyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate?

The IUPAC name of [2-[[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]carbamoyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate (CID 19024033) is [2-[[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]carbamoyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate.

What is the SMILES notation for [2-[[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]carbamoyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate?

The canonical SMILES for [2-[[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]carbamoyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate is COc1cc(Cc2cnc(NC(=O)C3(C)CCc4c(C)c(OC(C)=O)c(C)c(C)c4O3)nc2N)cc(OC)c1OC.

What is the InChIKey of [2-[[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]carbamoyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate?

The InChIKey is SQCSAVOATUBLAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O7/c1-15-16(2)25-21(17(3)24(15)40-18(4)35)9-10-30(5,41-25)28(36)34-29-32-14-20(27(31)33-29)11-19-12-22(37-6)26(39-8)23(13-19)38-7/h12-14H,9-11H2,1-8H3,(H3,31,32,33,34,36).

What are the key properties of [2-[[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]carbamoyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate?

[2-[[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]carbamoyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate has a molecular weight of 564.64 g/mol, XLogP of 4.25, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]carbamoyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate is sourced from PubChem (CID 19024033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).