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

C16H18N4O2 — CID 112908027

IUPACmethyl 3-[[6-methyl-2-(prop-2-enylamino)pyrimidin-4-yl]amino]benzoate
SMILESC=CCNc1nc(C)cc(Nc2cccc(C(=O)OC)c2)n1
InChIInChI=1S/C16H18N4O2/c1-4-8-17-16-18-11(2)9-14(20-16)19-13-7-5-6-12(10-13)15(21)22-3/h4-7,9-10H,1,8H2,2-3H3,(H2,17,18,19,20)
InChIKeyYQRCAZUCWXATNP-UHFFFAOYSA-N
MW298.35 g/mol
LogP2.91
Rot. Bonds6

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

methyl 3-[[6-methyl-2-(prop-2-enylamino)pyrimidin-4-yl]amino]benzoate (PubChem CID 112908027) has the molecular formula C16H18N4O2 and a molecular weight of 298.35 g/mol. Its IUPAC name is methyl 3-[[6-methyl-2-(prop-2-enylamino)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[6-methyl-2-(prop-2-enylamino)pyrimidin-4-yl]amino]benzoate
PubChem CID112908027
Molecular FormulaC16H18N4O2
Molecular Weight298.35 g/mol
Exact Mass298.14
IUPAC Namemethyl 3-[[6-methyl-2-(prop-2-enylamino)pyrimidin-4-yl]amino]benzoate
SMILESC=CCNc1nc(C)cc(Nc2cccc(C(=O)OC)c2)n1
InChIInChI=1S/C16H18N4O2/c1-4-8-17-16-18-11(2)9-14(20-16)19-13-7-5-6-12(10-13)15(21)22-3/h4-7,9-10H,1,8H2,2-3H3,(H2,17,18,19,20)
InChIKeyYQRCAZUCWXATNP-UHFFFAOYSA-N
XLogP2.91
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

methyl 3-[[2-[2-(dimethylamino)ethylamino]-6-methylpyrimidin-4-yl]amino]benzoate
CID 112913072
methyl 3-[[6-methyl-2-(prop-2-enylamino)pyrimidine-4-carbonyl]amino]benzoate
CID 109320177
methyl 3-[[6-methyl-2-(3-phenylpropylamino)pyrimidin-4-yl]amino]benzoate
CID 112924455
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
methyl 3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoate
CID 4073777
3-[[6-methyl-2-(prop-2-enylamino)pyrimidin-4-yl]amino]benzonitrile
CID 112908070
methyl 3-[[4-(benzylamino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112915578
methyl 3-[[4-(3-chloro-4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112930268
methyl 3-[[4-[(2-methoxyphenyl)methylamino]-6-methylpyrimidin-2-yl]amino]benzoate
CID 112918264
methyl 3-[[4-[2-(4-methoxyphenyl)ethylamino]-6-methylpyrimidin-2-yl]amino]benzoate
CID 112921355

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[6-methyl-2-(prop-2-enylamino)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 3-[[6-methyl-2-(prop-2-enylamino)pyrimidin-4-yl]amino]benzoate (CID 112908027) is methyl 3-[[6-methyl-2-(prop-2-enylamino)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 3-[[6-methyl-2-(prop-2-enylamino)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 3-[[6-methyl-2-(prop-2-enylamino)pyrimidin-4-yl]amino]benzoate is C=CCNc1nc(C)cc(Nc2cccc(C(=O)OC)c2)n1.
What is the InChIKey of methyl 3-[[6-methyl-2-(prop-2-enylamino)pyrimidin-4-yl]amino]benzoate?
The InChIKey is YQRCAZUCWXATNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2/c1-4-8-17-16-18-11(2)9-14(20-16)19-13-7-5-6-12(10-13)15(21)22-3/h4-7,9-10H,1,8H2,2-3H3,(H2,17,18,19,20).
What are the key properties of methyl 3-[[6-methyl-2-(prop-2-enylamino)pyrimidin-4-yl]amino]benzoate?
methyl 3-[[6-methyl-2-(prop-2-enylamino)pyrimidin-4-yl]amino]benzoate has a molecular weight of 298.35 g/mol, XLogP of 2.91, 6 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-(prop-2-enylamino)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 112908027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).