3-(2,6-diamino-5-phenylpyrimidin-4-yl)propyl benzoate

C20H20N4O2 — CID 11152240

IUPAC3-(2,6-diamino-5-phenylpyrimidin-4-yl)propyl benzoate
SMILESNc1nc(N)c(-c2ccccc2)c(CCCOC(=O)c2ccccc2)n1
InChIInChI=1S/C20H20N4O2/c21-18-17(14-8-3-1-4-9-14)16(23-20(22)24-18)12-7-13-26-19(25)15-10-5-2-6-11-15/h1-6,8-11H,7,12-13H2,(H4,21,22,23,24)
InChIKeyXTKDYHQTGMASTI-UHFFFAOYSA-N
MW348.41 g/mol
LogP3.10
Rot. Bonds6

About 3-(2,6-diamino-5-phenylpyrimidin-4-yl)propyl benzoate

3-(2,6-diamino-5-phenylpyrimidin-4-yl)propyl benzoate (PubChem CID 11152240) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is 3-(2,6-diamino-5-phenylpyrimidin-4-yl)propyl benzoate.

Molecular Properties

Compound Name3-(2,6-diamino-5-phenylpyrimidin-4-yl)propyl benzoate
PubChem CID11152240
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC Name3-(2,6-diamino-5-phenylpyrimidin-4-yl)propyl benzoate
SMILESNc1nc(N)c(-c2ccccc2)c(CCCOC(=O)c2ccccc2)n1
InChIInChI=1S/C20H20N4O2/c21-18-17(14-8-3-1-4-9-14)16(23-20(22)24-18)12-7-13-26-19(25)15-10-5-2-6-11-15/h1-6,8-11H,7,12-13H2,(H4,21,22,23,24)
InChIKeyXTKDYHQTGMASTI-UHFFFAOYSA-N
XLogP3.10
TPSA104.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 53.10
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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Related Compounds

2,4-Diaminopyrimidine-based antagonist, 13m
CID 11430583
Stk008107
CID 694929
1-(4-{[(4-{2,4-Diamino-6-[(benzyloxy)methyl]pyrimidin-5-yl}phenyl)amino]methyl}phenyl)ethan-1-one
CID 11712151
3-(2,6-Diamino-5-(3-chlorophenyl)pyrimidin-4-yl)propyl benzoate
CID 11463215
Ethyl 4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoate
CID 734458
Benzyl 2,4-diaminoquinazoline-6-carboxylate
CID 487401
(2,4-Diaminoquinazolin-6-yl)methyl benzoate
CID 487402
Methyl 4-[4-[3-(2,4-diamino-6-ethyl-pyrimidin-5-yl)-1-methyl-prop-2-ynyl]-3-methoxy-phenyl]benzoate
CID 86578162
Ethyl 3-[(4,6-dimethyl-2-pyrimidinyl)amino]benzoate
CID 734456
Diethyl 4,4'-[(6-methylpyrimidine-2,4-diyl)diimino]dibenzoate
CID 1858265
Acetic acid 3-(2,6-diamino-5-phenyl-pyrimidin-4-yl)-propyl ester
CID 11369668
Ethyl 3-[(6-phenylpyrimidin-4-yl)amino]benzoate
CID 16014858

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-diamino-5-phenylpyrimidin-4-yl)propyl benzoate?
The IUPAC name of 3-(2,6-diamino-5-phenylpyrimidin-4-yl)propyl benzoate (CID 11152240) is 3-(2,6-diamino-5-phenylpyrimidin-4-yl)propyl benzoate.
What is the SMILES notation for 3-(2,6-diamino-5-phenylpyrimidin-4-yl)propyl benzoate?
The canonical SMILES for 3-(2,6-diamino-5-phenylpyrimidin-4-yl)propyl benzoate is Nc1nc(N)c(-c2ccccc2)c(CCCOC(=O)c2ccccc2)n1.
What is the InChIKey of 3-(2,6-diamino-5-phenylpyrimidin-4-yl)propyl benzoate?
The InChIKey is XTKDYHQTGMASTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2/c21-18-17(14-8-3-1-4-9-14)16(23-20(22)24-18)12-7-13-26-19(25)15-10-5-2-6-11-15/h1-6,8-11H,7,12-13H2,(H4,21,22,23,24).
What are the key properties of 3-(2,6-diamino-5-phenylpyrimidin-4-yl)propyl benzoate?
3-(2,6-diamino-5-phenylpyrimidin-4-yl)propyl benzoate has a molecular weight of 348.41 g/mol, XLogP of 3.10, 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-phenylpyrimidin-4-yl)propyl benzoate is sourced from PubChem (CID 11152240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).