methyl 4-[[2-(pentylamino)-6-phenylpyrimidin-4-yl]amino]benzoate

C23H26N4O2 — CID 112937969

IUPACmethyl 4-[[2-(pentylamino)-6-phenylpyrimidin-4-yl]amino]benzoate
SMILESCCCCCNc1nc(Nc2ccc(C(=O)OC)cc2)cc(-c2ccccc2)n1
InChIInChI=1S/C23H26N4O2/c1-3-4-8-15-24-23-26-20(17-9-6-5-7-10-17)16-21(27-23)25-19-13-11-18(12-14-19)22(28)29-2/h5-7,9-14,16H,3-4,8,15H2,1-2H3,(H2,24,25,26,27)
InChIKeyTZQXLSZBOIFCMI-UHFFFAOYSA-N
MW390.49 g/mol
LogP5.28
Rot. Bonds9

About methyl 4-[[2-(pentylamino)-6-phenylpyrimidin-4-yl]amino]benzoate

methyl 4-[[2-(pentylamino)-6-phenylpyrimidin-4-yl]amino]benzoate (PubChem CID 112937969) has the molecular formula C23H26N4O2 and a molecular weight of 390.49 g/mol. Its IUPAC name is methyl 4-[[2-(pentylamino)-6-phenylpyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(pentylamino)-6-phenylpyrimidin-4-yl]amino]benzoate
PubChem CID112937969
Molecular FormulaC23H26N4O2
Molecular Weight390.49 g/mol
Exact Mass390.21
IUPAC Namemethyl 4-[[2-(pentylamino)-6-phenylpyrimidin-4-yl]amino]benzoate
SMILESCCCCCNc1nc(Nc2ccc(C(=O)OC)cc2)cc(-c2ccccc2)n1
InChIInChI=1S/C23H26N4O2/c1-3-4-8-15-24-23-26-20(17-9-6-5-7-10-17)16-21(27-23)25-19-13-11-18(12-14-19)22(28)29-2/h5-7,9-14,16H,3-4,8,15H2,1-2H3,(H2,24,25,26,27)
InChIKeyTZQXLSZBOIFCMI-UHFFFAOYSA-N
XLogP5.28
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.49
LogP ≤ 55.28
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

methyl 4-[[4-phenyl-6-(propylamino)pyrimidin-2-yl]amino]benzoate
CID 112932475
4-[[2-(butylamino)-6-phenylpyrimidin-4-yl]amino]benzonitrile
CID 112933699
4-N-(4-fluorophenyl)-2-N-(3-methoxypropyl)-6-phenylpyrimidine-2,4-diamine
CID 112935315
6-methyl-2-N-pentyl-4-N-phenylpyrimidine-2,4-diamine
CID 112925484
2-N-benzyl-4-N-(4-methoxyphenyl)-6-phenylpyrimidine-2,4-diamine
CID 112936904
4-N-(4-bromophenyl)-2-N-(2-methoxyethyl)-6-phenylpyrimidine-2,4-diamine
CID 112935080
4-[[6-phenyl-2-(propylamino)pyrimidin-4-yl]amino]benzonitrile
CID 112932629
methyl 4-[(2-anilino-6-methylpyrimidin-4-yl)amino]benzoate
CID 112926950
4-N-(3-chloro-4-methoxyphenyl)-6-phenyl-2-N-propylpyrimidine-2,4-diamine
CID 112932590
4-N-(3-methoxyphenyl)-2-N-(3-methoxypropyl)-6-phenylpyrimidine-2,4-diamine
CID 112935328
methyl 4-[[3-(2-phenylethylamino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112953044
methyl 4-[[2-phenyl-6-(prop-2-enylamino)pyrimidin-4-yl]amino]benzoate
CID 112879681

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(pentylamino)-6-phenylpyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 4-[[2-(pentylamino)-6-phenylpyrimidin-4-yl]amino]benzoate (CID 112937969) is methyl 4-[[2-(pentylamino)-6-phenylpyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-(pentylamino)-6-phenylpyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-(pentylamino)-6-phenylpyrimidin-4-yl]amino]benzoate is CCCCCNc1nc(Nc2ccc(C(=O)OC)cc2)cc(-c2ccccc2)n1.
What is the InChIKey of methyl 4-[[2-(pentylamino)-6-phenylpyrimidin-4-yl]amino]benzoate?
The InChIKey is TZQXLSZBOIFCMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2/c1-3-4-8-15-24-23-26-20(17-9-6-5-7-10-17)16-21(27-23)25-19-13-11-18(12-14-19)22(28)29-2/h5-7,9-14,16H,3-4,8,15H2,1-2H3,(H2,24,25,26,27).
What are the key properties of methyl 4-[[2-(pentylamino)-6-phenylpyrimidin-4-yl]amino]benzoate?
methyl 4-[[2-(pentylamino)-6-phenylpyrimidin-4-yl]amino]benzoate has a molecular weight of 390.49 g/mol, XLogP of 5.28, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(pentylamino)-6-phenylpyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 112937969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).