[7-(2-aminopyrimidin-4-yl)-4-methyl-6-phenylheptan-3-yl] benzoate

C25H29N3O2 — CID 54407677

IUPAC[7-(2-aminopyrimidin-4-yl)-4-methyl-6-phenylheptan-3-yl] benzoate
SMILESCCC(OC(=O)c1ccccc1)C(C)CC(Cc1ccnc(N)n1)c1ccccc1
InChIInChI=1S/C25H29N3O2/c1-3-23(30-24(29)20-12-8-5-9-13-20)18(2)16-21(19-10-6-4-7-11-19)17-22-14-15-27-25(26)28-22/h4-15,18,21,23H,3,16-17H2,1-2H3,(H2,26,27,28)
InChIKeyVRWPKIAXMRQGRE-UHFFFAOYSA-N
MW403.53 g/mol
LogP5.05
Rot. Bonds9

About [7-(2-aminopyrimidin-4-yl)-4-methyl-6-phenylheptan-3-yl] benzoate

[7-(2-aminopyrimidin-4-yl)-4-methyl-6-phenylheptan-3-yl] benzoate (PubChem CID 54407677) has the molecular formula C25H29N3O2 and a molecular weight of 403.53 g/mol. Its IUPAC name is [7-(2-aminopyrimidin-4-yl)-4-methyl-6-phenylheptan-3-yl] benzoate.

Molecular Properties

Compound Name[7-(2-aminopyrimidin-4-yl)-4-methyl-6-phenylheptan-3-yl] benzoate
PubChem CID54407677
Molecular FormulaC25H29N3O2
Molecular Weight403.53 g/mol
Exact Mass403.23
IUPAC Name[7-(2-aminopyrimidin-4-yl)-4-methyl-6-phenylheptan-3-yl] benzoate
SMILESCCC(OC(=O)c1ccccc1)C(C)CC(Cc1ccnc(N)n1)c1ccccc1
InChIInChI=1S/C25H29N3O2/c1-3-23(30-24(29)20-12-8-5-9-13-20)18(2)16-21(19-10-6-4-7-11-19)17-22-14-15-27-25(26)28-22/h4-15,18,21,23H,3,16-17H2,1-2H3,(H2,26,27,28)
InChIKeyVRWPKIAXMRQGRE-UHFFFAOYSA-N
XLogP5.05
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.53
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [7-(2-aminopyrimidin-4-yl)-4-methyl-6-phenylheptan-3-yl] benzoate?
The IUPAC name of [7-(2-aminopyrimidin-4-yl)-4-methyl-6-phenylheptan-3-yl] benzoate (CID 54407677) is [7-(2-aminopyrimidin-4-yl)-4-methyl-6-phenylheptan-3-yl] benzoate.
What is the SMILES notation for [7-(2-aminopyrimidin-4-yl)-4-methyl-6-phenylheptan-3-yl] benzoate?
The canonical SMILES for [7-(2-aminopyrimidin-4-yl)-4-methyl-6-phenylheptan-3-yl] benzoate is CCC(OC(=O)c1ccccc1)C(C)CC(Cc1ccnc(N)n1)c1ccccc1.
What is the InChIKey of [7-(2-aminopyrimidin-4-yl)-4-methyl-6-phenylheptan-3-yl] benzoate?
The InChIKey is VRWPKIAXMRQGRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O2/c1-3-23(30-24(29)20-12-8-5-9-13-20)18(2)16-21(19-10-6-4-7-11-19)17-22-14-15-27-25(26)28-22/h4-15,18,21,23H,3,16-17H2,1-2H3,(H2,26,27,28).
What are the key properties of [7-(2-aminopyrimidin-4-yl)-4-methyl-6-phenylheptan-3-yl] benzoate?
[7-(2-aminopyrimidin-4-yl)-4-methyl-6-phenylheptan-3-yl] benzoate has a molecular weight of 403.53 g/mol, XLogP of 5.05, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(2-aminopyrimidin-4-yl)-4-methyl-6-phenylheptan-3-yl] benzoate is sourced from PubChem (CID 54407677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).