methyl 2-[3-[1-[[2-amino-5-[[4-[3-(dimethylamino)propoxy]-2-methoxyphenyl]methyl]-6-methylpyrimidin-4-yl]amino]-3-hydroxypropyl]phenyl]acetate

C30H41N5O5 — CID 66821073

About methyl 2-[3-[1-[[2-amino-5-[[4-[3-(dimethylamino)propoxy]-2-methoxyphenyl]methyl]-6-methylpyrimidin-4-yl]amino]-3-hydroxypropyl]phenyl]acetate

methyl 2-[3-[1-[[2-amino-5-[[4-[3-(dimethylamino)propoxy]-2-methoxyphenyl]methyl]-6-methylpyrimidin-4-yl]amino]-3-hydroxypropyl]phenyl]acetate (PubChem CID 66821073) has the molecular formula C30H41N5O5 and a molecular weight of 551.69 g/mol. Its IUPAC name is methyl 2-[3-[1-[[2-amino-5-[[4-[3-(dimethylamino)propoxy]-2-methoxyphenyl]methyl]-6-methylpyrimidin-4-yl]amino]-3-hydroxypropyl]phenyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[3-[1-[[2-amino-5-[[4-[3-(dimethylamino)propoxy]-2-methoxyphenyl]methyl]-6-methylpyrimidin-4-yl]amino]-3-hydroxypropyl]phenyl]acetate
• PubChem CID: 66821073
• Molecular Formula: C30H41N5O5
• Molecular Weight: 551.69 g/mol
• Exact Mass: 551.31
• IUPAC Name: methyl 2-[3-[1-[[2-amino-5-[[4-[3-(dimethylamino)propoxy]-2-methoxyphenyl]methyl]-6-methylpyrimidin-4-yl]amino]-3-hydroxypropyl]phenyl]acetate
• SMILES: COC(=O)Cc1cccc(C(CCO)Nc2nc(N)nc(C)c2Cc2ccc(OCCCN(C)C)cc2OC)c1
• InChI: InChI=1S/C30H41N5O5/c1-20-25(18-23-10-11-24(19-27(23)38-4)40-15-7-13-35(2)3)29(34-30(31)32-20)33-26(12-14-36)22-9-6-8-21(16-22)17-28(37)39-5/h6,8-11,16,19,26,36H,7,12-15,17-18H2,1-5H3,(H3,31,32,33,34)
• InChIKey: SMTANMUFDRPOAZ-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 132.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.69
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[1-[[2-amino-5-[[4-[3-(dimethylamino)propoxy]-2-methoxyphenyl]methyl]-6-methylpyrimidin-4-yl]amino]-3-hydroxypropyl]phenyl]acetate?

The IUPAC name of methyl 2-[3-[1-[[2-amino-5-[[4-[3-(dimethylamino)propoxy]-2-methoxyphenyl]methyl]-6-methylpyrimidin-4-yl]amino]-3-hydroxypropyl]phenyl]acetate (CID 66821073) is methyl 2-[3-[1-[[2-amino-5-[[4-[3-(dimethylamino)propoxy]-2-methoxyphenyl]methyl]-6-methylpyrimidin-4-yl]amino]-3-hydroxypropyl]phenyl]acetate.

What is the SMILES notation for methyl 2-[3-[1-[[2-amino-5-[[4-[3-(dimethylamino)propoxy]-2-methoxyphenyl]methyl]-6-methylpyrimidin-4-yl]amino]-3-hydroxypropyl]phenyl]acetate?

The canonical SMILES for methyl 2-[3-[1-[[2-amino-5-[[4-[3-(dimethylamino)propoxy]-2-methoxyphenyl]methyl]-6-methylpyrimidin-4-yl]amino]-3-hydroxypropyl]phenyl]acetate is COC(=O)Cc1cccc(C(CCO)Nc2nc(N)nc(C)c2Cc2ccc(OCCCN(C)C)cc2OC)c1.

What is the InChIKey of methyl 2-[3-[1-[[2-amino-5-[[4-[3-(dimethylamino)propoxy]-2-methoxyphenyl]methyl]-6-methylpyrimidin-4-yl]amino]-3-hydroxypropyl]phenyl]acetate?

The InChIKey is SMTANMUFDRPOAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N5O5/c1-20-25(18-23-10-11-24(19-27(23)38-4)40-15-7-13-35(2)3)29(34-30(31)32-20)33-26(12-14-36)22-9-6-8-21(16-22)17-28(37)39-5/h6,8-11,16,19,26,36H,7,12-15,17-18H2,1-5H3,(H3,31,32,33,34).

What are the key properties of methyl 2-[3-[1-[[2-amino-5-[[4-[3-(dimethylamino)propoxy]-2-methoxyphenyl]methyl]-6-methylpyrimidin-4-yl]amino]-3-hydroxypropyl]phenyl]acetate?

methyl 2-[3-[1-[[2-amino-5-[[4-[3-(dimethylamino)propoxy]-2-methoxyphenyl]methyl]-6-methylpyrimidin-4-yl]amino]-3-hydroxypropyl]phenyl]acetate has a molecular weight of 551.69 g/mol, XLogP of 3.55, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-[1-[[2-amino-5-[[4-[3-(dimethylamino)propoxy]-2-methoxyphenyl]methyl]-6-methylpyrimidin-4-yl]amino]-3-hydroxypropyl]phenyl]acetate is sourced from PubChem (CID 66821073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).