3-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]propyl benzoate

C20H19ClN4O2 — CID 11463215

IUPAC3-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]propyl benzoate
SMILESNc1nc(N)c(-c2cccc(Cl)c2)c(CCCOC(=O)c2ccccc2)n1
InChIInChI=1S/C20H19ClN4O2/c21-15-9-4-8-14(12-15)17-16(24-20(23)25-18(17)22)10-5-11-27-19(26)13-6-2-1-3-7-13/h1-4,6-9,12H,5,10-11H2,(H4,22,23,24,25)
InChIKeyTYRQFXXHSFDACD-UHFFFAOYSA-N
MW382.85 g/mol
LogP3.75
Rot. Bonds6

About 3-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]propyl benzoate

3-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]propyl benzoate (PubChem CID 11463215) has the molecular formula C20H19ClN4O2 and a molecular weight of 382.85 g/mol. Its IUPAC name is 3-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]propyl benzoate.

Molecular Properties

Compound Name3-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]propyl benzoate
PubChem CID11463215
Molecular FormulaC20H19ClN4O2
Molecular Weight382.85 g/mol
Exact Mass382.12
IUPAC Name3-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]propyl benzoate
SMILESNc1nc(N)c(-c2cccc(Cl)c2)c(CCCOC(=O)c2ccccc2)n1
InChIInChI=1S/C20H19ClN4O2/c21-15-9-4-8-14(12-15)17-16(24-20(23)25-18(17)22)10-5-11-27-19(26)13-6-2-1-3-7-13/h1-4,6-9,12H,5,10-11H2,(H4,22,23,24,25)
InChIKeyTYRQFXXHSFDACD-UHFFFAOYSA-N
XLogP3.75
TPSA104.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.85
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 3-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]propyl benzoate?
The IUPAC name of 3-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]propyl benzoate (CID 11463215) is 3-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]propyl benzoate.
What is the SMILES notation for 3-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]propyl benzoate?
The canonical SMILES for 3-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]propyl benzoate is Nc1nc(N)c(-c2cccc(Cl)c2)c(CCCOC(=O)c2ccccc2)n1.
What is the InChIKey of 3-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]propyl benzoate?
The InChIKey is TYRQFXXHSFDACD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O2/c21-15-9-4-8-14(12-15)17-16(24-20(23)25-18(17)22)10-5-11-27-19(26)13-6-2-1-3-7-13/h1-4,6-9,12H,5,10-11H2,(H4,22,23,24,25).
What are the key properties of 3-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]propyl benzoate?
3-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]propyl benzoate has a molecular weight of 382.85 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]propyl benzoate is sourced from PubChem (CID 11463215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).