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

C21H20N4O2 — CID 112879681

IUPACmethyl 4-[[2-phenyl-6-(prop-2-enylamino)pyrimidin-4-yl]amino]benzoate
SMILESC=CCNc1cc(Nc2ccc(C(=O)OC)cc2)nc(-c2ccccc2)n1
InChIInChI=1S/C21H20N4O2/c1-3-13-22-18-14-19(25-20(24-18)15-7-5-4-6-8-15)23-17-11-9-16(10-12-17)21(26)27-2/h3-12,14H,1,13H2,2H3,(H2,22,23,24,25)
InChIKeyPYVDGDLZXBDPHY-UHFFFAOYSA-N
MW360.42 g/mol
LogP4.27
Rot. Bonds7

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

methyl 4-[[2-phenyl-6-(prop-2-enylamino)pyrimidin-4-yl]amino]benzoate (PubChem CID 112879681) has the molecular formula C21H20N4O2 and a molecular weight of 360.42 g/mol. Its IUPAC name is methyl 4-[[2-phenyl-6-(prop-2-enylamino)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-phenyl-6-(prop-2-enylamino)pyrimidin-4-yl]amino]benzoate
PubChem CID112879681
Molecular FormulaC21H20N4O2
Molecular Weight360.42 g/mol
Exact Mass360.16
IUPAC Namemethyl 4-[[2-phenyl-6-(prop-2-enylamino)pyrimidin-4-yl]amino]benzoate
SMILESC=CCNc1cc(Nc2ccc(C(=O)OC)cc2)nc(-c2ccccc2)n1
InChIInChI=1S/C21H20N4O2/c1-3-13-22-18-14-19(25-20(24-18)15-7-5-4-6-8-15)23-17-11-9-16(10-12-17)21(26)27-2/h3-12,14H,1,13H2,2H3,(H2,22,23,24,25)
InChIKeyPYVDGDLZXBDPHY-UHFFFAOYSA-N
XLogP4.27
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[[2-phenyl-6-(prop-2-enylamino)pyrimidin-4-yl]amino]benzoate with MolForge

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Related Compounds

4-N-(4-fluorophenyl)-2-phenyl-6-N-prop-2-enylpyrimidine-4,6-diamine
CID 112879656
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
ethyl 2-[[2-phenyl-6-(prop-2-enylamino)pyrimidin-4-yl]amino]benzoate
CID 112879698
4-N-(3-chlorophenyl)-2-phenyl-6-N-prop-2-enylpyrimidine-4,6-diamine
CID 112879658
N-[4-[[6-(2-methoxyethylamino)-2-phenylpyrimidin-4-yl]amino]phenyl]acetamide
CID 112880342
6-(4-acetylanilino)-2-phenyl-N-prop-2-enylpyrimidine-4-carboxamide
CID 112852193
methyl 4-[[2-(prop-2-enylamino)pyrimidin-4-yl]amino]benzoate
CID 112882760
methyl 3-[[2-phenyl-6-(propylamino)pyrimidin-4-yl]amino]benzoate
CID 112879265
4-N-tert-butyl-2-phenyl-6-N-prop-2-enylpyrimidine-4,6-diamine
CID 112879638
N,2-diphenyl-6-(prop-2-enylamino)pyrimidine-4-carboxamide
CID 112852023
4-N-(2,4-dimethoxyphenyl)-2-phenyl-6-N-prop-2-enylpyrimidine-4,6-diamine
CID 112879673

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-phenyl-6-(prop-2-enylamino)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 4-[[2-phenyl-6-(prop-2-enylamino)pyrimidin-4-yl]amino]benzoate (CID 112879681) is methyl 4-[[2-phenyl-6-(prop-2-enylamino)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-phenyl-6-(prop-2-enylamino)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-phenyl-6-(prop-2-enylamino)pyrimidin-4-yl]amino]benzoate is C=CCNc1cc(Nc2ccc(C(=O)OC)cc2)nc(-c2ccccc2)n1.
What is the InChIKey of methyl 4-[[2-phenyl-6-(prop-2-enylamino)pyrimidin-4-yl]amino]benzoate?
The InChIKey is PYVDGDLZXBDPHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2/c1-3-13-22-18-14-19(25-20(24-18)15-7-5-4-6-8-15)23-17-11-9-16(10-12-17)21(26)27-2/h3-12,14H,1,13H2,2H3,(H2,22,23,24,25).
What are the key properties of methyl 4-[[2-phenyl-6-(prop-2-enylamino)pyrimidin-4-yl]amino]benzoate?
methyl 4-[[2-phenyl-6-(prop-2-enylamino)pyrimidin-4-yl]amino]benzoate has a molecular weight of 360.42 g/mol, XLogP of 4.27, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-phenyl-6-(prop-2-enylamino)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 112879681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).