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

C27H42N6O3 — CID 42614032

IUPACmethyl 2-[4-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl-[2-(dimethylamino)acetyl]amino]methyl]phenyl]acetate
SMILESCCCCCNc1nc(N)nc(C)c1CCCN(Cc1ccc(CC(=O)OC)cc1)C(=O)CN(C)C
InChIInChI=1S/C27H42N6O3/c1-6-7-8-15-29-26-23(20(2)30-27(28)31-26)10-9-16-33(24(34)19-32(3)4)18-22-13-11-21(12-14-22)17-25(35)36-5/h11-14H,6-10,15-19H2,1-5H3,(H3,28,29,30,31)
InChIKeyVURQKZCOEUNYNX-UHFFFAOYSA-N
MW498.67 g/mol
LogP3.21
Rot. Bonds15

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

methyl 2-[4-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl-[2-(dimethylamino)acetyl]amino]methyl]phenyl]acetate (PubChem CID 42614032) has the molecular formula C27H42N6O3 and a molecular weight of 498.67 g/mol. Its IUPAC name is methyl 2-[4-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl-[2-(dimethylamino)acetyl]amino]methyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl-[2-(dimethylamino)acetyl]amino]methyl]phenyl]acetate
PubChem CID42614032
Molecular FormulaC27H42N6O3
Molecular Weight498.67 g/mol
Exact Mass498.33
IUPAC Namemethyl 2-[4-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl-[2-(dimethylamino)acetyl]amino]methyl]phenyl]acetate
SMILESCCCCCNc1nc(N)nc(C)c1CCCN(Cc1ccc(CC(=O)OC)cc1)C(=O)CN(C)C
InChIInChI=1S/C27H42N6O3/c1-6-7-8-15-29-26-23(20(2)30-27(28)31-26)10-9-16-33(24(34)19-32(3)4)18-22-13-11-21(12-14-22)17-25(35)36-5/h11-14H,6-10,15-19H2,1-5H3,(H3,28,29,30,31)
InChIKeyVURQKZCOEUNYNX-UHFFFAOYSA-N
XLogP3.21
TPSA113.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.67
LogP ≤ 53.21
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-[4-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl-[2-(dimethylamino)acetyl]amino]methyl]phenyl]acetate?
The IUPAC name of methyl 2-[4-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl-[2-(dimethylamino)acetyl]amino]methyl]phenyl]acetate (CID 42614032) is methyl 2-[4-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl-[2-(dimethylamino)acetyl]amino]methyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl-[2-(dimethylamino)acetyl]amino]methyl]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl-[2-(dimethylamino)acetyl]amino]methyl]phenyl]acetate is CCCCCNc1nc(N)nc(C)c1CCCN(Cc1ccc(CC(=O)OC)cc1)C(=O)CN(C)C.
What is the InChIKey of methyl 2-[4-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl-[2-(dimethylamino)acetyl]amino]methyl]phenyl]acetate?
The InChIKey is VURQKZCOEUNYNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N6O3/c1-6-7-8-15-29-26-23(20(2)30-27(28)31-26)10-9-16-33(24(34)19-32(3)4)18-22-13-11-21(12-14-22)17-25(35)36-5/h11-14H,6-10,15-19H2,1-5H3,(H3,28,29,30,31).
What are the key properties of methyl 2-[4-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl-[2-(dimethylamino)acetyl]amino]methyl]phenyl]acetate?
methyl 2-[4-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl-[2-(dimethylamino)acetyl]amino]methyl]phenyl]acetate has a molecular weight of 498.67 g/mol, XLogP of 3.21, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl-[2-(dimethylamino)acetyl]amino]methyl]phenyl]acetate is sourced from PubChem (CID 42614032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).