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

C22H24N4O2 — CID 112924455

IUPACmethyl 3-[[6-methyl-2-(3-phenylpropylamino)pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2cc(C)nc(NCCCc3ccccc3)n2)c1
InChIInChI=1S/C22H24N4O2/c1-16-14-20(25-19-12-6-11-18(15-19)21(27)28-2)26-22(24-16)23-13-7-10-17-8-4-3-5-9-17/h3-6,8-9,11-12,14-15H,7,10,13H2,1-2H3,(H2,23,24,25,26)
InChIKeyGGFKUGVPTADNCF-UHFFFAOYSA-N
MW376.46 g/mol
LogP4.36
Rot. Bonds8

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

methyl 3-[[6-methyl-2-(3-phenylpropylamino)pyrimidin-4-yl]amino]benzoate (PubChem CID 112924455) has the molecular formula C22H24N4O2 and a molecular weight of 376.46 g/mol. Its IUPAC name is methyl 3-[[6-methyl-2-(3-phenylpropylamino)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[6-methyl-2-(3-phenylpropylamino)pyrimidin-4-yl]amino]benzoate
PubChem CID112924455
Molecular FormulaC22H24N4O2
Molecular Weight376.46 g/mol
Exact Mass376.19
IUPAC Namemethyl 3-[[6-methyl-2-(3-phenylpropylamino)pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2cc(C)nc(NCCCc3ccccc3)n2)c1
InChIInChI=1S/C22H24N4O2/c1-16-14-20(25-19-12-6-11-18(15-19)21(27)28-2)26-22(24-16)23-13-7-10-17-8-4-3-5-9-17/h3-6,8-9,11-12,14-15H,7,10,13H2,1-2H3,(H2,23,24,25,26)
InChIKeyGGFKUGVPTADNCF-UHFFFAOYSA-N
XLogP4.36
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 3-[[6-methyl-2-(3-phenylpropylamino)pyrimidin-4-yl]amino]benzoate with MolForge

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Related Compounds

6-methyl-4-N-(3-methylphenyl)-2-N-(3-phenylpropyl)pyrimidine-2,4-diamine
CID 112924413
methyl 3-[[2-[2-(dimethylamino)ethylamino]-6-methylpyrimidin-4-yl]amino]benzoate
CID 112913072
methyl 3-[[4-(benzylamino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112915578
methyl 3-[[6-methyl-2-(prop-2-enylamino)pyrimidin-4-yl]amino]benzoate
CID 112908027
4-N-(3,5-dimethylphenyl)-6-methyl-2-N-(3-phenylpropyl)pyrimidine-2,4-diamine
CID 112924421
methyl 3-[[4-[2-(4-methoxyphenyl)ethylamino]-6-methylpyrimidin-2-yl]amino]benzoate
CID 112921355
6-methyl-4-N-phenyl-2-N-(2-phenylethyl)pyrimidine-2,4-diamine
CID 112920202
methyl 3-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112930678
methyl 3-[[2-(4-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112930735
methyl 3-[[2-(4-chloroanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112929863
6-methyl-4-N-(2-phenylethyl)-2-N-(3-phenylpropyl)pyrimidine-2,4-diamine
CID 112920056
methyl 3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoate
CID 4073777

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[6-methyl-2-(3-phenylpropylamino)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 3-[[6-methyl-2-(3-phenylpropylamino)pyrimidin-4-yl]amino]benzoate (CID 112924455) is methyl 3-[[6-methyl-2-(3-phenylpropylamino)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 3-[[6-methyl-2-(3-phenylpropylamino)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 3-[[6-methyl-2-(3-phenylpropylamino)pyrimidin-4-yl]amino]benzoate is COC(=O)c1cccc(Nc2cc(C)nc(NCCCc3ccccc3)n2)c1.
What is the InChIKey of methyl 3-[[6-methyl-2-(3-phenylpropylamino)pyrimidin-4-yl]amino]benzoate?
The InChIKey is GGFKUGVPTADNCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2/c1-16-14-20(25-19-12-6-11-18(15-19)21(27)28-2)26-22(24-16)23-13-7-10-17-8-4-3-5-9-17/h3-6,8-9,11-12,14-15H,7,10,13H2,1-2H3,(H2,23,24,25,26).
What are the key properties of methyl 3-[[6-methyl-2-(3-phenylpropylamino)pyrimidin-4-yl]amino]benzoate?
methyl 3-[[6-methyl-2-(3-phenylpropylamino)pyrimidin-4-yl]amino]benzoate has a molecular weight of 376.46 g/mol, XLogP of 4.36, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[6-methyl-2-(3-phenylpropylamino)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 112924455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).