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

C18H23N3O3 — CID 136778726

IUPACpropyl 4-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)amino]benzoate
SMILESCCCCc1cc(=O)[nH]c(Nc2ccc(C(=O)OCCC)cc2)n1
InChIInChI=1S/C18H23N3O3/c1-3-5-6-15-12-16(22)21-18(20-15)19-14-9-7-13(8-10-14)17(23)24-11-4-2/h7-10,12H,3-6,11H2,1-2H3,(H2,19,20,21,22)
InChIKeyXQVQOJVZKILFAP-UHFFFAOYSA-N
MW329.40 g/mol
LogP3.42
Rot. Bonds8

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

propyl 4-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)amino]benzoate (PubChem CID 136778726) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is propyl 4-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)amino]benzoate.

Molecular Properties

Compound Namepropyl 4-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)amino]benzoate
PubChem CID136778726
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Namepropyl 4-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)amino]benzoate
SMILESCCCCc1cc(=O)[nH]c(Nc2ccc(C(=O)OCCC)cc2)n1
InChIInChI=1S/C18H23N3O3/c1-3-5-6-15-12-16(22)21-18(20-15)19-14-9-7-13(8-10-14)17(23)24-11-4-2/h7-10,12H,3-6,11H2,1-2H3,(H2,19,20,21,22)
InChIKeyXQVQOJVZKILFAP-UHFFFAOYSA-N
XLogP3.42
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

propyl 4-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)amino]benzoate
CID 135749149
propyl 4-[[6-oxo-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]amino]benzoate
CID 136778729
butyl 3-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)amino]benzoate
CID 136779121
butyl 4-[[6-oxo-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]amino]benzoate
CID 136779106
N-[4-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)amino]phenyl]acetamide
CID 136778835
4-butyl-2-(4-hydroxyanilino)-1H-pyrimidin-6-one
CID 136780144
butyl 3-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)amino]benzoate
CID 136779119
2-(4-ethylanilino)-4-propyl-1H-pyrimidin-6-one
CID 135506181
2-methylpropyl 4-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]amino]benzoate
CID 136779179
propyl 4-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)amino]benzoate
CID 136778723
ethyl 4-[(5-oxo-4H-1,2,4-triazin-3-yl)amino]benzoate
CID 135445475
4-butyl-2-(2,4-dimethylanilino)-1H-pyrimidin-6-one
CID 136779086

Frequently Asked Questions

What is the IUPAC name of propyl 4-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)amino]benzoate?
The IUPAC name of propyl 4-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)amino]benzoate (CID 136778726) is propyl 4-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)amino]benzoate.
What is the SMILES notation for propyl 4-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)amino]benzoate?
The canonical SMILES for propyl 4-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)amino]benzoate is CCCCc1cc(=O)[nH]c(Nc2ccc(C(=O)OCCC)cc2)n1.
What is the InChIKey of propyl 4-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)amino]benzoate?
The InChIKey is XQVQOJVZKILFAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-3-5-6-15-12-16(22)21-18(20-15)19-14-9-7-13(8-10-14)17(23)24-11-4-2/h7-10,12H,3-6,11H2,1-2H3,(H2,19,20,21,22).
What are the key properties of propyl 4-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)amino]benzoate?
propyl 4-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)amino]benzoate has a molecular weight of 329.40 g/mol, XLogP of 3.42, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)amino]benzoate is sourced from PubChem (CID 136778726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).