(2,4-diaminopyrimidin-5-yl)methyl 2-acetyloxybenzoate

C14H14N4O4 — CID 10266892

IUPAC(2,4-diaminopyrimidin-5-yl)methyl 2-acetyloxybenzoate
SMILESCC(=O)Oc1ccccc1C(=O)OCc1cnc(N)nc1N
InChIInChI=1S/C14H14N4O4/c1-8(19)22-11-5-3-2-4-10(11)13(20)21-7-9-6-17-14(16)18-12(9)15/h2-6H,7H2,1H3,(H4,15,16,17,18)
InChIKeyBYFHNKSEGVSFMG-UHFFFAOYSA-N
MW302.29 g/mol
LogP0.92
Rot. Bonds4

About (2,4-diaminopyrimidin-5-yl)methyl 2-acetyloxybenzoate

(2,4-diaminopyrimidin-5-yl)methyl 2-acetyloxybenzoate (PubChem CID 10266892) has the molecular formula C14H14N4O4 and a molecular weight of 302.29 g/mol. Its IUPAC name is (2,4-diaminopyrimidin-5-yl)methyl 2-acetyloxybenzoate.

Molecular Properties

Compound Name(2,4-diaminopyrimidin-5-yl)methyl 2-acetyloxybenzoate
PubChem CID10266892
Molecular FormulaC14H14N4O4
Molecular Weight302.29 g/mol
Exact Mass302.10
IUPAC Name(2,4-diaminopyrimidin-5-yl)methyl 2-acetyloxybenzoate
SMILESCC(=O)Oc1ccccc1C(=O)OCc1cnc(N)nc1N
InChIInChI=1S/C14H14N4O4/c1-8(19)22-11-5-3-2-4-10(11)13(20)21-7-9-6-17-14(16)18-12(9)15/h2-6H,7H2,1H3,(H4,15,16,17,18)
InChIKeyBYFHNKSEGVSFMG-UHFFFAOYSA-N
XLogP0.92
TPSA130.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,4-diaminopyrimidin-5-yl)methyl 2-acetyloxybenzoate?
The IUPAC name of (2,4-diaminopyrimidin-5-yl)methyl 2-acetyloxybenzoate (CID 10266892) is (2,4-diaminopyrimidin-5-yl)methyl 2-acetyloxybenzoate.
What is the SMILES notation for (2,4-diaminopyrimidin-5-yl)methyl 2-acetyloxybenzoate?
The canonical SMILES for (2,4-diaminopyrimidin-5-yl)methyl 2-acetyloxybenzoate is CC(=O)Oc1ccccc1C(=O)OCc1cnc(N)nc1N.
What is the InChIKey of (2,4-diaminopyrimidin-5-yl)methyl 2-acetyloxybenzoate?
The InChIKey is BYFHNKSEGVSFMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O4/c1-8(19)22-11-5-3-2-4-10(11)13(20)21-7-9-6-17-14(16)18-12(9)15/h2-6H,7H2,1H3,(H4,15,16,17,18).
What are the key properties of (2,4-diaminopyrimidin-5-yl)methyl 2-acetyloxybenzoate?
(2,4-diaminopyrimidin-5-yl)methyl 2-acetyloxybenzoate has a molecular weight of 302.29 g/mol, XLogP of 0.92, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-diaminopyrimidin-5-yl)methyl 2-acetyloxybenzoate is sourced from PubChem (CID 10266892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).