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

C17H21N3O4 — CID 136779179

IUPAC2-methylpropyl 4-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]amino]benzoate
SMILESCOCc1cc(=O)[nH]c(Nc2ccc(C(=O)OCC(C)C)cc2)n1
InChIInChI=1S/C17H21N3O4/c1-11(2)9-24-16(22)12-4-6-13(7-5-12)18-17-19-14(10-23-3)8-15(21)20-17/h4-8,11H,9-10H2,1-3H3,(H2,18,19,20,21)
InChIKeyDEGQYCDAKDXISY-UHFFFAOYSA-N
MW331.37 g/mol
LogP2.47
Rot. Bonds7

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

2-methylpropyl 4-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]amino]benzoate (PubChem CID 136779179) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is 2-methylpropyl 4-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Name2-methylpropyl 4-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]amino]benzoate
PubChem CID136779179
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name2-methylpropyl 4-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]amino]benzoate
SMILESCOCc1cc(=O)[nH]c(Nc2ccc(C(=O)OCC(C)C)cc2)n1
InChIInChI=1S/C17H21N3O4/c1-11(2)9-24-16(22)12-4-6-13(7-5-12)18-17-19-14(10-23-3)8-15(21)20-17/h4-8,11H,9-10H2,1-3H3,(H2,18,19,20,21)
InChIKeyDEGQYCDAKDXISY-UHFFFAOYSA-N
XLogP2.47
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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 4-[[6-oxo-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]amino]benzoate
CID 136779106
propyl 4-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)amino]benzoate
CID 136778726
2-(2,6-difluoroanilino)-4-(methoxymethyl)-1H-pyrimidin-6-one
CID 136741544
2-(4-methoxyanilino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one
CID 136778650
butyl 3-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)amino]benzoate
CID 136779119
2-(2-hydroxyethylamino)-4-(methoxymethyl)-1H-pyrimidin-6-one
CID 135631209
4-(methoxymethyl)-2-(2,4,5-trifluoroanilino)-1H-pyrimidin-6-one
CID 136741563
ethyl 4-[(5-oxo-4H-1,2,4-triazin-3-yl)amino]benzoate
CID 135445475
2-(2,3-dimethylanilino)-4-(methoxymethyl)-1H-pyrimidin-6-one
CID 136778710
4-(methoxymethyl)-2-[1-(4-methoxyphenyl)ethylamino]-1H-pyrimidin-6-one
CID 136780116

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]amino]benzoate?
The IUPAC name of 2-methylpropyl 4-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]amino]benzoate (CID 136779179) is 2-methylpropyl 4-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for 2-methylpropyl 4-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]amino]benzoate?
The canonical SMILES for 2-methylpropyl 4-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]amino]benzoate is COCc1cc(=O)[nH]c(Nc2ccc(C(=O)OCC(C)C)cc2)n1.
What is the InChIKey of 2-methylpropyl 4-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]amino]benzoate?
The InChIKey is DEGQYCDAKDXISY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-11(2)9-24-16(22)12-4-6-13(7-5-12)18-17-19-14(10-23-3)8-15(21)20-17/h4-8,11H,9-10H2,1-3H3,(H2,18,19,20,21).
What are the key properties of 2-methylpropyl 4-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]amino]benzoate?
2-methylpropyl 4-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]amino]benzoate has a molecular weight of 331.37 g/mol, XLogP of 2.47, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 136779179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).