ethyl 2-[[2-(3-phenylpropylamino)pyrimidin-4-yl]amino]benzoate

C22H24N4O2 — CID 112899432

IUPACethyl 2-[[2-(3-phenylpropylamino)pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1ccnc(NCCCc2ccccc2)n1
InChIInChI=1S/C22H24N4O2/c1-2-28-21(27)18-12-6-7-13-19(18)25-20-14-16-24-22(26-20)23-15-8-11-17-9-4-3-5-10-17/h3-7,9-10,12-14,16H,2,8,11,15H2,1H3,(H2,23,24,25,26)
InChIKeyMQONEOWNNASWDM-UHFFFAOYSA-N
MW376.46 g/mol
LogP4.44
Rot. Bonds9

About ethyl 2-[[2-(3-phenylpropylamino)pyrimidin-4-yl]amino]benzoate

ethyl 2-[[2-(3-phenylpropylamino)pyrimidin-4-yl]amino]benzoate (PubChem CID 112899432) has the molecular formula C22H24N4O2 and a molecular weight of 376.46 g/mol. Its IUPAC name is ethyl 2-[[2-(3-phenylpropylamino)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-(3-phenylpropylamino)pyrimidin-4-yl]amino]benzoate
PubChem CID112899432
Molecular FormulaC22H24N4O2
Molecular Weight376.46 g/mol
Exact Mass376.19
IUPAC Nameethyl 2-[[2-(3-phenylpropylamino)pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1ccnc(NCCCc2ccccc2)n1
InChIInChI=1S/C22H24N4O2/c1-2-28-21(27)18-12-6-7-13-19(18)25-20-14-16-24-22(26-20)23-15-8-11-17-9-4-3-5-10-17/h3-7,9-10,12-14,16H,2,8,11,15H2,1H3,(H2,23,24,25,26)
InChIKeyMQONEOWNNASWDM-UHFFFAOYSA-N
XLogP4.44
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 54.44
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

ethyl 2-[[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]amino]benzoate
CID 112897191
ethyl 4-[[2-(3-phenylpropylamino)pyrimidin-4-yl]amino]benzoate
CID 112899426
ethyl 2-[[5-(3-phenylpropylamino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112958536
ethyl 2-[[4-(pentylamino)pyrimidin-2-yl]amino]benzoate
CID 112900436
ethyl 2-[[2-[(2-chlorophenyl)methylamino]pyrimidin-4-yl]amino]benzoate
CID 112891869
ethyl 4-[[4-(3-phenylpropylamino)pyrimidin-2-yl]amino]benzoate
CID 112899332
4-N-(2-methoxyphenyl)-2-N-(3-phenylpropyl)pyrimidine-2,4-diamine
CID 112899390
ethyl 2-[[2-(3,4-dimethylanilino)pyrimidin-4-yl]amino]benzoate
CID 112902600
ethyl 2-[[2-(cyclopropylamino)pyrimidin-4-yl]amino]benzoate
CID 112882454
4-N-(2-chlorophenyl)-2-N-(3-phenylpropyl)pyrimidine-2,4-diamine
CID 112899378
ethyl 2-[[4-(quinolin-8-ylamino)pyrimidin-2-yl]amino]benzoate
CID 112906500
ethyl 2-[[2-(quinolin-8-ylamino)pyrimidin-4-yl]amino]benzoate
CID 112906513

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(3-phenylpropylamino)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-(3-phenylpropylamino)pyrimidin-4-yl]amino]benzoate (CID 112899432) is ethyl 2-[[2-(3-phenylpropylamino)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-(3-phenylpropylamino)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-(3-phenylpropylamino)pyrimidin-4-yl]amino]benzoate is CCOC(=O)c1ccccc1Nc1ccnc(NCCCc2ccccc2)n1.
What is the InChIKey of ethyl 2-[[2-(3-phenylpropylamino)pyrimidin-4-yl]amino]benzoate?
The InChIKey is MQONEOWNNASWDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2/c1-2-28-21(27)18-12-6-7-13-19(18)25-20-14-16-24-22(26-20)23-15-8-11-17-9-4-3-5-10-17/h3-7,9-10,12-14,16H,2,8,11,15H2,1H3,(H2,23,24,25,26).
What are the key properties of ethyl 2-[[2-(3-phenylpropylamino)pyrimidin-4-yl]amino]benzoate?
ethyl 2-[[2-(3-phenylpropylamino)pyrimidin-4-yl]amino]benzoate has a molecular weight of 376.46 g/mol, XLogP of 4.44, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(3-phenylpropylamino)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 112899432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).