ethyl 4-(pyrimidin-4-ylmethylcarbamoylamino)benzoate

C15H16N4O3 — CID 164624637

IUPACethyl 4-(pyrimidin-4-ylmethylcarbamoylamino)benzoate
SMILESCCOC(=O)c1ccc(NC(=O)NCc2ccncn2)cc1
InChIInChI=1S/C15H16N4O3/c1-2-22-14(20)11-3-5-12(6-4-11)19-15(21)17-9-13-7-8-16-10-18-13/h3-8,10H,2,9H2,1H3,(H2,17,19,21)
InChIKeyWHCPFXZCRSIZGX-UHFFFAOYSA-N
MW300.32 g/mol
LogP1.98
Rot. Bonds5

About ethyl 4-(pyrimidin-4-ylmethylcarbamoylamino)benzoate

ethyl 4-(pyrimidin-4-ylmethylcarbamoylamino)benzoate (PubChem CID 164624637) has the molecular formula C15H16N4O3 and a molecular weight of 300.32 g/mol. Its IUPAC name is ethyl 4-(pyrimidin-4-ylmethylcarbamoylamino)benzoate.

Molecular Properties

Compound Nameethyl 4-(pyrimidin-4-ylmethylcarbamoylamino)benzoate
PubChem CID164624637
Molecular FormulaC15H16N4O3
Molecular Weight300.32 g/mol
Exact Mass300.12
IUPAC Nameethyl 4-(pyrimidin-4-ylmethylcarbamoylamino)benzoate
SMILESCCOC(=O)c1ccc(NC(=O)NCc2ccncn2)cc1
InChIInChI=1S/C15H16N4O3/c1-2-22-14(20)11-3-5-12(6-4-11)19-15(21)17-9-13-7-8-16-10-18-13/h3-8,10H,2,9H2,1H3,(H2,17,19,21)
InChIKeyWHCPFXZCRSIZGX-UHFFFAOYSA-N
XLogP1.98
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 4-[(3-nitropyridin-2-yl)amino]benzoate
CID 3097921
Stk008107
CID 694929
Ethyl 4-[(pyridin-2-ylcarbamothioyl)amino]benzoate
CID 769409
4-{[4-(Phenylamino)pyrimidin-2-Yl]amino}benzoic Acid
CID 56587958
Ethyl 4-((2-(pyridin-3-yl)quinazolin-4-yl)amino)benzoate
CID 1186128
Ethyl 4-({[(3-methyl-2-pyridinyl)amino]carbonyl}amino)benzoate
CID 331787
Ethyl 4-{[(pyridin-3-ylmethyl)carbamothioyl]amino}benzoate
CID 700002
Ethyl 4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoate
CID 734458
ethyl 4-[({[2-(1H-imidazol-4-yl)ethyl]amino}carbonyl)amino]benzoate
CID 6460733
2-Acetylamino-benzoic acid pyrimidin-2-ylcarbamoylmethyl ester
CID 6487259
Tcmdc-123821
CID 279858
Methyl 4-(((5-amino-7-((ethoxycarbonyl)amino)-1,2-dihydropyrido(3,4-b)pyrazin-3-yl)methyl)methylamino)benzoate
CID 97504

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(pyrimidin-4-ylmethylcarbamoylamino)benzoate?
The IUPAC name of ethyl 4-(pyrimidin-4-ylmethylcarbamoylamino)benzoate (CID 164624637) is ethyl 4-(pyrimidin-4-ylmethylcarbamoylamino)benzoate.
What is the SMILES notation for ethyl 4-(pyrimidin-4-ylmethylcarbamoylamino)benzoate?
The canonical SMILES for ethyl 4-(pyrimidin-4-ylmethylcarbamoylamino)benzoate is CCOC(=O)c1ccc(NC(=O)NCc2ccncn2)cc1.
What is the InChIKey of ethyl 4-(pyrimidin-4-ylmethylcarbamoylamino)benzoate?
The InChIKey is WHCPFXZCRSIZGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O3/c1-2-22-14(20)11-3-5-12(6-4-11)19-15(21)17-9-13-7-8-16-10-18-13/h3-8,10H,2,9H2,1H3,(H2,17,19,21).
What are the key properties of ethyl 4-(pyrimidin-4-ylmethylcarbamoylamino)benzoate?
ethyl 4-(pyrimidin-4-ylmethylcarbamoylamino)benzoate has a molecular weight of 300.32 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(pyrimidin-4-ylmethylcarbamoylamino)benzoate is sourced from PubChem (CID 164624637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).