methyl 2-[3-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl-[4-(dimethylamino)butanoyl]amino]methyl]phenyl]acetate

C29H46N6O3 — CID 42614105

IUPACmethyl 2-[3-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl-[4-(dimethylamino)butanoyl]amino]methyl]phenyl]acetate
SMILESCCCCCNc1nc(N)nc(C)c1CCCN(Cc1cccc(CC(=O)OC)c1)C(=O)CCCN(C)C
InChIInChI=1S/C29H46N6O3/c1-6-7-8-16-31-28-25(22(2)32-29(30)33-28)14-10-18-35(26(36)15-11-17-34(3)4)21-24-13-9-12-23(19-24)20-27(37)38-5/h9,12-13,19H,6-8,10-11,14-18,20-21H2,1-5H3,(H3,30,31,32,33)
InChIKeyVUQWLQBFZLXNLL-UHFFFAOYSA-N
MW526.73 g/mol
LogP3.99
Rot. Bonds17

About methyl 2-[3-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl-[4-(dimethylamino)butanoyl]amino]methyl]phenyl]acetate

methyl 2-[3-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl-[4-(dimethylamino)butanoyl]amino]methyl]phenyl]acetate (PubChem CID 42614105) has the molecular formula C29H46N6O3 and a molecular weight of 526.73 g/mol. Its IUPAC name is methyl 2-[3-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl-[4-(dimethylamino)butanoyl]amino]methyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl-[4-(dimethylamino)butanoyl]amino]methyl]phenyl]acetate
PubChem CID42614105
Molecular FormulaC29H46N6O3
Molecular Weight526.73 g/mol
Exact Mass526.36
IUPAC Namemethyl 2-[3-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl-[4-(dimethylamino)butanoyl]amino]methyl]phenyl]acetate
SMILESCCCCCNc1nc(N)nc(C)c1CCCN(Cc1cccc(CC(=O)OC)c1)C(=O)CCCN(C)C
InChIInChI=1S/C29H46N6O3/c1-6-7-8-16-31-28-25(22(2)32-29(30)33-28)14-10-18-35(26(36)15-11-17-34(3)4)21-24-13-9-12-23(19-24)20-27(37)38-5/h9,12-13,19H,6-8,10-11,14-18,20-21H2,1-5H3,(H3,30,31,32,33)
InChIKeyVUQWLQBFZLXNLL-UHFFFAOYSA-N
XLogP3.99
TPSA113.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.73
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl-[4-(dimethylamino)butanoyl]amino]methyl]phenyl]acetate?
The IUPAC name of methyl 2-[3-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl-[4-(dimethylamino)butanoyl]amino]methyl]phenyl]acetate (CID 42614105) is methyl 2-[3-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl-[4-(dimethylamino)butanoyl]amino]methyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[3-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl-[4-(dimethylamino)butanoyl]amino]methyl]phenyl]acetate?
The canonical SMILES for methyl 2-[3-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl-[4-(dimethylamino)butanoyl]amino]methyl]phenyl]acetate is CCCCCNc1nc(N)nc(C)c1CCCN(Cc1cccc(CC(=O)OC)c1)C(=O)CCCN(C)C.
What is the InChIKey of methyl 2-[3-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl-[4-(dimethylamino)butanoyl]amino]methyl]phenyl]acetate?
The InChIKey is VUQWLQBFZLXNLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46N6O3/c1-6-7-8-16-31-28-25(22(2)32-29(30)33-28)14-10-18-35(26(36)15-11-17-34(3)4)21-24-13-9-12-23(19-24)20-27(37)38-5/h9,12-13,19H,6-8,10-11,14-18,20-21H2,1-5H3,(H3,30,31,32,33).
What are the key properties of methyl 2-[3-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl-[4-(dimethylamino)butanoyl]amino]methyl]phenyl]acetate?
methyl 2-[3-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl-[4-(dimethylamino)butanoyl]amino]methyl]phenyl]acetate has a molecular weight of 526.73 g/mol, XLogP of 3.99, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl-[4-(dimethylamino)butanoyl]amino]methyl]phenyl]acetate is sourced from PubChem (CID 42614105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).