propyl 4-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)amino]benzoate

C17H21N3O3 — CID 135749149

IUPACpropyl 4-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)amino]benzoate
SMILESCCCOC(=O)c1ccc(Nc2nc(CCC)cc(=O)[nH]2)cc1
InChIInChI=1S/C17H21N3O3/c1-3-5-14-11-15(21)20-17(19-14)18-13-8-6-12(7-9-13)16(22)23-10-4-2/h6-9,11H,3-5,10H2,1-2H3,(H2,18,19,20,21)
InChIKeySNJGMRGFMRMNCI-UHFFFAOYSA-N
MW315.37 g/mol
LogP3.03
Rot. Bonds7

About propyl 4-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)amino]benzoate

propyl 4-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)amino]benzoate (PubChem CID 135749149) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is propyl 4-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)amino]benzoate.

Molecular Properties

Compound Namepropyl 4-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)amino]benzoate
PubChem CID135749149
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Namepropyl 4-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)amino]benzoate
SMILESCCCOC(=O)c1ccc(Nc2nc(CCC)cc(=O)[nH]2)cc1
InChIInChI=1S/C17H21N3O3/c1-3-5-14-11-15(21)20-17(19-14)18-13-8-6-12(7-9-13)16(22)23-10-4-2/h6-9,11H,3-5,10H2,1-2H3,(H2,18,19,20,21)
InChIKeySNJGMRGFMRMNCI-UHFFFAOYSA-N
XLogP3.03
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze propyl 4-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)amino]benzoate with MolForge

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Related Compounds

propyl 4-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)amino]benzoate
CID 136778726
propyl 4-[[6-oxo-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]amino]benzoate
CID 136778729
2-(4-ethylanilino)-4-propyl-1H-pyrimidin-6-one
CID 135506181
butyl 4-[[6-oxo-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]amino]benzoate
CID 136779106
butyl 3-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)amino]benzoate
CID 136779121
2-methylpropyl 4-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]amino]benzoate
CID 136779179
butyl 3-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)amino]benzoate
CID 136779119
N-[4-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)amino]phenyl]acetamide
CID 136778835
2-(naphthalen-2-ylamino)-4-propyl-1H-pyrimidin-6-one
CID 135667332
propyl 4-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)amino]benzoate
CID 136778723
2-(3-hydroxyanilino)-4-propyl-1H-pyrimidin-6-one
CID 135443968
2-(1,3-benzodioxol-5-ylamino)-4-propyl-1H-pyrimidin-6-one
CID 135764116

Frequently Asked Questions

What is the IUPAC name of propyl 4-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)amino]benzoate?
The IUPAC name of propyl 4-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)amino]benzoate (CID 135749149) is propyl 4-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)amino]benzoate.
What is the SMILES notation for propyl 4-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)amino]benzoate?
The canonical SMILES for propyl 4-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)amino]benzoate is CCCOC(=O)c1ccc(Nc2nc(CCC)cc(=O)[nH]2)cc1.
What is the InChIKey of propyl 4-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)amino]benzoate?
The InChIKey is SNJGMRGFMRMNCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-3-5-14-11-15(21)20-17(19-14)18-13-8-6-12(7-9-13)16(22)23-10-4-2/h6-9,11H,3-5,10H2,1-2H3,(H2,18,19,20,21).
What are the key properties of propyl 4-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)amino]benzoate?
propyl 4-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)amino]benzoate has a molecular weight of 315.37 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)amino]benzoate is sourced from PubChem (CID 135749149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).