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

C15H16N4O2 — CID 112882760

IUPACmethyl 4-[[2-(prop-2-enylamino)pyrimidin-4-yl]amino]benzoate
SMILESC=CCNc1nccc(Nc2ccc(C(=O)OC)cc2)n1
InChIInChI=1S/C15H16N4O2/c1-3-9-16-15-17-10-8-13(19-15)18-12-6-4-11(5-7-12)14(20)21-2/h3-8,10H,1,9H2,2H3,(H2,16,17,18,19)
InChIKeyKSRSOOQLFJJFNZ-UHFFFAOYSA-N
MW284.32 g/mol
LogP2.60
Rot. Bonds6

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

methyl 4-[[2-(prop-2-enylamino)pyrimidin-4-yl]amino]benzoate (PubChem CID 112882760) has the molecular formula C15H16N4O2 and a molecular weight of 284.32 g/mol. Its IUPAC name is methyl 4-[[2-(prop-2-enylamino)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(prop-2-enylamino)pyrimidin-4-yl]amino]benzoate
PubChem CID112882760
Molecular FormulaC15H16N4O2
Molecular Weight284.32 g/mol
Exact Mass284.13
IUPAC Namemethyl 4-[[2-(prop-2-enylamino)pyrimidin-4-yl]amino]benzoate
SMILESC=CCNc1nccc(Nc2ccc(C(=O)OC)cc2)n1
InChIInChI=1S/C15H16N4O2/c1-3-9-16-15-17-10-8-13(19-15)18-12-6-4-11(5-7-12)14(20)21-2/h3-8,10H,1,9H2,2H3,(H2,16,17,18,19)
InChIKeyKSRSOOQLFJJFNZ-UHFFFAOYSA-N
XLogP2.60
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

ethyl 4-[[2-(prop-2-enylamino)pyrimidin-4-yl]amino]benzoate
CID 112882773
ethyl 4-[[4-(prop-2-enylamino)pyrimidin-2-yl]amino]benzoate
CID 112882627
methyl 4-[[2-(3-methylbutylamino)pyrimidin-4-yl]amino]benzoate
CID 112900299
methyl 4-[[2-(furan-2-ylmethylamino)pyrimidin-4-yl]amino]benzoate
CID 112889360
methyl 4-[[4-(tert-butylamino)pyrimidin-2-yl]amino]benzoate
CID 112899747
methyl 4-[[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoate
CID 112905576
methyl 2-[[4-(4-methoxycarbonylanilino)pyrimidin-2-yl]amino]benzoate
CID 112905874
methyl 4-[[2-(2-tert-butylanilino)pyrimidin-4-yl]amino]benzoate
CID 112903365
methyl 4-[[2-phenyl-6-(prop-2-enylamino)pyrimidin-4-yl]amino]benzoate
CID 112879681
methyl 4-[[4-(3-methylbutylamino)pyrimidin-2-yl]amino]benzoate
CID 112900206
methyl 4-[[2-(2,3-dichloroanilino)pyrimidin-4-yl]amino]benzoate
CID 112905974
ethyl 4-[[4-(4-methylanilino)pyrimidin-2-yl]amino]benzoate
CID 112901962

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(prop-2-enylamino)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 4-[[2-(prop-2-enylamino)pyrimidin-4-yl]amino]benzoate (CID 112882760) is methyl 4-[[2-(prop-2-enylamino)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-(prop-2-enylamino)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-(prop-2-enylamino)pyrimidin-4-yl]amino]benzoate is C=CCNc1nccc(Nc2ccc(C(=O)OC)cc2)n1.
What is the InChIKey of methyl 4-[[2-(prop-2-enylamino)pyrimidin-4-yl]amino]benzoate?
The InChIKey is KSRSOOQLFJJFNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O2/c1-3-9-16-15-17-10-8-13(19-15)18-12-6-4-11(5-7-12)14(20)21-2/h3-8,10H,1,9H2,2H3,(H2,16,17,18,19).
What are the key properties of methyl 4-[[2-(prop-2-enylamino)pyrimidin-4-yl]amino]benzoate?
methyl 4-[[2-(prop-2-enylamino)pyrimidin-4-yl]amino]benzoate has a molecular weight of 284.32 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(prop-2-enylamino)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 112882760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).