methyl 3-[[2-phenyl-6-(propylamino)pyrimidin-4-yl]amino]benzoate

C21H22N4O2 — CID 112879265

IUPACmethyl 3-[[2-phenyl-6-(propylamino)pyrimidin-4-yl]amino]benzoate
SMILESCCCNc1cc(Nc2cccc(C(=O)OC)c2)nc(-c2ccccc2)n1
InChIInChI=1S/C21H22N4O2/c1-3-12-22-18-14-19(25-20(24-18)15-8-5-4-6-9-15)23-17-11-7-10-16(13-17)21(26)27-2/h4-11,13-14H,3,12H2,1-2H3,(H2,22,23,24,25)
InChIKeyIDWXUAPFQBWVCT-UHFFFAOYSA-N
MW362.43 g/mol
LogP4.50
Rot. Bonds7

About methyl 3-[[2-phenyl-6-(propylamino)pyrimidin-4-yl]amino]benzoate

methyl 3-[[2-phenyl-6-(propylamino)pyrimidin-4-yl]amino]benzoate (PubChem CID 112879265) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is methyl 3-[[2-phenyl-6-(propylamino)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-phenyl-6-(propylamino)pyrimidin-4-yl]amino]benzoate
PubChem CID112879265
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Namemethyl 3-[[2-phenyl-6-(propylamino)pyrimidin-4-yl]amino]benzoate
SMILESCCCNc1cc(Nc2cccc(C(=O)OC)c2)nc(-c2ccccc2)n1
InChIInChI=1S/C21H22N4O2/c1-3-12-22-18-14-19(25-20(24-18)15-8-5-4-6-9-15)23-17-11-7-10-16(13-17)21(26)27-2/h4-11,13-14H,3,12H2,1-2H3,(H2,22,23,24,25)
InChIKeyIDWXUAPFQBWVCT-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 3-[[6-(2-methoxyethylamino)-2-phenylpyrimidin-4-yl]amino]benzoate
CID 112880344
methyl 3-[[2-phenyl-6-(propan-2-ylamino)pyrimidin-4-yl]amino]benzoate
CID 112879396
methyl 4-[[2-phenyl-6-(propylamino)pyrimidine-4-carbonyl]amino]benzoate
CID 112851328
4-N-(3-bromophenyl)-6-N-(2-methoxyethyl)-2-phenylpyrimidine-4,6-diamine
CID 112880351
N-(3-acetylphenyl)-2-phenyl-6-(propylamino)pyrimidine-4-carboxamide
CID 112851322
2-[[2-phenyl-6-(propylamino)pyrimidin-4-yl]amino]acetamide
CID 115915242
methyl 4-[[4-phenyl-6-(propylamino)pyrimidin-2-yl]amino]benzoate
CID 112932475
methyl 4-[[2-phenyl-6-(prop-2-enylamino)pyrimidin-4-yl]amino]benzoate
CID 112879681
methyl 3-[[6-[2-(4-methoxyphenyl)ethylamino]-2-methylpyrimidin-4-yl]amino]benzoate
CID 112874335
methyl 3-[[2-methyl-6-[(2-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoate
CID 112871753
N-[4-[[6-(2-methoxyethylamino)-2-phenylpyrimidin-4-yl]amino]phenyl]acetamide
CID 112880342
4-N-pentyl-2-phenyl-6-N-propylpyrimidine-4,6-diamine
CID 112879234

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-phenyl-6-(propylamino)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 3-[[2-phenyl-6-(propylamino)pyrimidin-4-yl]amino]benzoate (CID 112879265) is methyl 3-[[2-phenyl-6-(propylamino)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-phenyl-6-(propylamino)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-phenyl-6-(propylamino)pyrimidin-4-yl]amino]benzoate is CCCNc1cc(Nc2cccc(C(=O)OC)c2)nc(-c2ccccc2)n1.
What is the InChIKey of methyl 3-[[2-phenyl-6-(propylamino)pyrimidin-4-yl]amino]benzoate?
The InChIKey is IDWXUAPFQBWVCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-3-12-22-18-14-19(25-20(24-18)15-8-5-4-6-9-15)23-17-11-7-10-16(13-17)21(26)27-2/h4-11,13-14H,3,12H2,1-2H3,(H2,22,23,24,25).
What are the key properties of methyl 3-[[2-phenyl-6-(propylamino)pyrimidin-4-yl]amino]benzoate?
methyl 3-[[2-phenyl-6-(propylamino)pyrimidin-4-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 3-[[2-phenyl-6-(propylamino)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 112879265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).