ethyl 2-[[2-phenyl-6-(prop-2-enylamino)pyrimidin-4-yl]amino]benzoate

C22H22N4O2 — CID 112879698

IUPACethyl 2-[[2-phenyl-6-(prop-2-enylamino)pyrimidin-4-yl]amino]benzoate
SMILESC=CCNc1cc(Nc2ccccc2C(=O)OCC)nc(-c2ccccc2)n1
InChIInChI=1S/C22H22N4O2/c1-3-14-23-19-15-20(26-21(25-19)16-10-6-5-7-11-16)24-18-13-9-8-12-17(18)22(27)28-4-2/h3,5-13,15H,1,4,14H2,2H3,(H2,23,24,25,26)
InChIKeySPKQVLBHOIWOSG-UHFFFAOYSA-N
MW374.44 g/mol
LogP4.66
Rot. Bonds8

About ethyl 2-[[2-phenyl-6-(prop-2-enylamino)pyrimidin-4-yl]amino]benzoate

ethyl 2-[[2-phenyl-6-(prop-2-enylamino)pyrimidin-4-yl]amino]benzoate (PubChem CID 112879698) has the molecular formula C22H22N4O2 and a molecular weight of 374.44 g/mol. Its IUPAC name is ethyl 2-[[2-phenyl-6-(prop-2-enylamino)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-phenyl-6-(prop-2-enylamino)pyrimidin-4-yl]amino]benzoate
PubChem CID112879698
Molecular FormulaC22H22N4O2
Molecular Weight374.44 g/mol
Exact Mass374.17
IUPAC Nameethyl 2-[[2-phenyl-6-(prop-2-enylamino)pyrimidin-4-yl]amino]benzoate
SMILESC=CCNc1cc(Nc2ccccc2C(=O)OCC)nc(-c2ccccc2)n1
InChIInChI=1S/C22H22N4O2/c1-3-14-23-19-15-20(26-21(25-19)16-10-6-5-7-11-16)24-18-13-9-8-12-17(18)22(27)28-4-2/h3,5-13,15H,1,4,14H2,2H3,(H2,23,24,25,26)
InChIKeySPKQVLBHOIWOSG-UHFFFAOYSA-N
XLogP4.66
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[[2-phenyl-6-(prop-2-enylamino)pyrimidin-4-yl]amino]benzoate
CID 112879681
ethyl 4-[[2-phenyl-6-(prop-2-enylamino)pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 112879628
ethyl 2-[[6-[3-(dimethylamino)propylamino]-2-methylpyrimidin-4-yl]amino]benzoate
CID 112870680
4-N-(2,4-dimethoxyphenyl)-2-phenyl-6-N-prop-2-enylpyrimidine-4,6-diamine
CID 112879673
ethyl 2-[[6-(2-fluoroanilino)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112877855
ethyl 2-[[2-methyl-6-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoate
CID 112871899
4-N-tert-butyl-2-phenyl-6-N-prop-2-enylpyrimidine-4,6-diamine
CID 112879638
methyl 2-[[6-(2-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate
CID 112866797
ethyl 2-[[2-methyl-6-[(5-methyl-1,2-oxazol-3-yl)amino]pyrimidin-4-yl]amino]benzoate
CID 112879132
2-phenyl-6-N-prop-2-enyl-4-N-(3,4,5-trimethoxyphenyl)pyrimidine-4,6-diamine
CID 112879695
4-N-(3-methoxyphenyl)-2-phenyl-6-N-prop-2-enylpyrimidine-4,6-diamine
CID 112879665
4-N-butan-2-yl-2-phenyl-6-N-prop-2-enylpyrimidine-4,6-diamine
CID 112879574

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-phenyl-6-(prop-2-enylamino)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-phenyl-6-(prop-2-enylamino)pyrimidin-4-yl]amino]benzoate (CID 112879698) is ethyl 2-[[2-phenyl-6-(prop-2-enylamino)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-phenyl-6-(prop-2-enylamino)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-phenyl-6-(prop-2-enylamino)pyrimidin-4-yl]amino]benzoate is C=CCNc1cc(Nc2ccccc2C(=O)OCC)nc(-c2ccccc2)n1.
What is the InChIKey of ethyl 2-[[2-phenyl-6-(prop-2-enylamino)pyrimidin-4-yl]amino]benzoate?
The InChIKey is SPKQVLBHOIWOSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2/c1-3-14-23-19-15-20(26-21(25-19)16-10-6-5-7-11-16)24-18-13-9-8-12-17(18)22(27)28-4-2/h3,5-13,15H,1,4,14H2,2H3,(H2,23,24,25,26).
What are the key properties of ethyl 2-[[2-phenyl-6-(prop-2-enylamino)pyrimidin-4-yl]amino]benzoate?
ethyl 2-[[2-phenyl-6-(prop-2-enylamino)pyrimidin-4-yl]amino]benzoate has a molecular weight of 374.44 g/mol, XLogP of 4.66, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-phenyl-6-(prop-2-enylamino)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 112879698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).