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

C21H22N4O2 — CID 112932475

IUPACmethyl 4-[[4-phenyl-6-(propylamino)pyrimidin-2-yl]amino]benzoate
SMILESCCCNc1cc(-c2ccccc2)nc(Nc2ccc(C(=O)OC)cc2)n1
InChIInChI=1S/C21H22N4O2/c1-3-13-22-19-14-18(15-7-5-4-6-8-15)24-21(25-19)23-17-11-9-16(10-12-17)20(26)27-2/h4-12,14H,3,13H2,1-2H3,(H2,22,23,24,25)
InChIKeyVJCMDKWTSHMKGY-UHFFFAOYSA-N
MW362.43 g/mol
LogP4.50
Rot. Bonds7

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

methyl 4-[[4-phenyl-6-(propylamino)pyrimidin-2-yl]amino]benzoate (PubChem CID 112932475) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is methyl 4-[[4-phenyl-6-(propylamino)pyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-phenyl-6-(propylamino)pyrimidin-2-yl]amino]benzoate
PubChem CID112932475
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Namemethyl 4-[[4-phenyl-6-(propylamino)pyrimidin-2-yl]amino]benzoate
SMILESCCCNc1cc(-c2ccccc2)nc(Nc2ccc(C(=O)OC)cc2)n1
InChIInChI=1S/C21H22N4O2/c1-3-13-22-19-14-18(15-7-5-4-6-8-15)24-21(25-19)23-17-11-9-16(10-12-17)20(26)27-2/h4-12,14H,3,13H2,1-2H3,(H2,22,23,24,25)
InChIKeyVJCMDKWTSHMKGY-UHFFFAOYSA-N
XLogP4.50
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[[2-(pentylamino)-6-phenylpyrimidin-4-yl]amino]benzoate
CID 112937969
4-[[4-phenyl-6-(propylamino)pyrimidin-2-yl]amino]benzonitrile
CID 112932494
methyl 4-[[4-(propylamino)quinazolin-2-yl]amino]benzoate
CID 91966196
methyl 4-[[2-phenyl-6-(propylamino)pyrimidine-4-carbonyl]amino]benzoate
CID 112851328
2-N-(4-bromophenyl)-4-N-(2-methoxyethyl)-6-phenylpyrimidine-2,4-diamine
CID 112934933
methyl 3-[[2-phenyl-6-(propylamino)pyrimidin-4-yl]amino]benzoate
CID 112879265
2-N-(4-ethoxyphenyl)-4-N-(2-methoxyethyl)-6-phenylpyrimidine-2,4-diamine
CID 112934938
2-N-(4-tert-butylphenyl)-4-N-(3-methoxypropyl)-6-phenylpyrimidine-2,4-diamine
CID 112935198
methyl 4-[(2-anilino-6-methylpyrimidin-4-yl)amino]benzoate
CID 112926950
methyl 4-[[4-[2-(2-methoxyphenyl)ethylamino]-6-methylpyrimidin-2-yl]amino]benzoate
CID 112921006
4-N-(2-methylpropyl)-2-N,6-diphenylpyrimidine-2,4-diamine
CID 112933760
2-N-(4-ethoxyphenyl)-4-N-(3-methoxypropyl)-6-phenylpyrimidine-2,4-diamine
CID 112935216

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-phenyl-6-(propylamino)pyrimidin-2-yl]amino]benzoate?
The IUPAC name of methyl 4-[[4-phenyl-6-(propylamino)pyrimidin-2-yl]amino]benzoate (CID 112932475) is methyl 4-[[4-phenyl-6-(propylamino)pyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[4-phenyl-6-(propylamino)pyrimidin-2-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[4-phenyl-6-(propylamino)pyrimidin-2-yl]amino]benzoate is CCCNc1cc(-c2ccccc2)nc(Nc2ccc(C(=O)OC)cc2)n1.
What is the InChIKey of methyl 4-[[4-phenyl-6-(propylamino)pyrimidin-2-yl]amino]benzoate?
The InChIKey is VJCMDKWTSHMKGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-3-13-22-19-14-18(15-7-5-4-6-8-15)24-21(25-19)23-17-11-9-16(10-12-17)20(26)27-2/h4-12,14H,3,13H2,1-2H3,(H2,22,23,24,25).
What are the key properties of methyl 4-[[4-phenyl-6-(propylamino)pyrimidin-2-yl]amino]benzoate?
methyl 4-[[4-phenyl-6-(propylamino)pyrimidin-2-yl]amino]benzoate has a molecular weight of 362.43 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-phenyl-6-(propylamino)pyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 112932475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).