methyl 6-[4-methyl-6-[(E)-2-[4-(methylamino)phenyl]ethenyl]pyrimidin-2-yl]hex-5-ynoate

C21H23N3O2 — CID 72710441

IUPACmethyl 6-[4-methyl-6-[(E)-2-[4-(methylamino)phenyl]ethenyl]pyrimidin-2-yl]hex-5-ynoate
SMILESCNc1ccc(/C=C/c2cc(C)nc(C#CCCCC(=O)OC)n2)cc1
InChIInChI=1S/C21H23N3O2/c1-16-15-19(14-11-17-9-12-18(22-2)13-10-17)24-20(23-16)7-5-4-6-8-21(25)26-3/h9-15,22H,4,6,8H2,1-3H3/b14-11+
InChIKeyDUWGCYIXCJTLCZ-SDNWHVSQSA-N
MW349.43 g/mol
LogP3.69
Rot. Bonds6

About methyl 6-[4-methyl-6-[(E)-2-[4-(methylamino)phenyl]ethenyl]pyrimidin-2-yl]hex-5-ynoate

methyl 6-[4-methyl-6-[(E)-2-[4-(methylamino)phenyl]ethenyl]pyrimidin-2-yl]hex-5-ynoate (PubChem CID 72710441) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is methyl 6-[4-methyl-6-[(E)-2-[4-(methylamino)phenyl]ethenyl]pyrimidin-2-yl]hex-5-ynoate.

Molecular Properties

Compound Namemethyl 6-[4-methyl-6-[(E)-2-[4-(methylamino)phenyl]ethenyl]pyrimidin-2-yl]hex-5-ynoate
PubChem CID72710441
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Namemethyl 6-[4-methyl-6-[(E)-2-[4-(methylamino)phenyl]ethenyl]pyrimidin-2-yl]hex-5-ynoate
SMILESCNc1ccc(/C=C/c2cc(C)nc(C#CCCCC(=O)OC)n2)cc1
InChIInChI=1S/C21H23N3O2/c1-16-15-19(14-11-17-9-12-18(22-2)13-10-17)24-20(23-16)7-5-4-6-8-21(25)26-3/h9-15,22H,4,6,8H2,1-3H3/b14-11+
InChIKeyDUWGCYIXCJTLCZ-SDNWHVSQSA-N
XLogP3.69
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[4-methyl-6-[(E)-2-[4-(methylamino)phenyl]ethenyl]pyrimidin-2-yl]hex-5-ynoate?
The IUPAC name of methyl 6-[4-methyl-6-[(E)-2-[4-(methylamino)phenyl]ethenyl]pyrimidin-2-yl]hex-5-ynoate (CID 72710441) is methyl 6-[4-methyl-6-[(E)-2-[4-(methylamino)phenyl]ethenyl]pyrimidin-2-yl]hex-5-ynoate.
What is the SMILES notation for methyl 6-[4-methyl-6-[(E)-2-[4-(methylamino)phenyl]ethenyl]pyrimidin-2-yl]hex-5-ynoate?
The canonical SMILES for methyl 6-[4-methyl-6-[(E)-2-[4-(methylamino)phenyl]ethenyl]pyrimidin-2-yl]hex-5-ynoate is CNc1ccc(/C=C/c2cc(C)nc(C#CCCCC(=O)OC)n2)cc1.
What is the InChIKey of methyl 6-[4-methyl-6-[(E)-2-[4-(methylamino)phenyl]ethenyl]pyrimidin-2-yl]hex-5-ynoate?
The InChIKey is DUWGCYIXCJTLCZ-SDNWHVSQSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-16-15-19(14-11-17-9-12-18(22-2)13-10-17)24-20(23-16)7-5-4-6-8-21(25)26-3/h9-15,22H,4,6,8H2,1-3H3/b14-11+.
What are the key properties of methyl 6-[4-methyl-6-[(E)-2-[4-(methylamino)phenyl]ethenyl]pyrimidin-2-yl]hex-5-ynoate?
methyl 6-[4-methyl-6-[(E)-2-[4-(methylamino)phenyl]ethenyl]pyrimidin-2-yl]hex-5-ynoate has a molecular weight of 349.43 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[4-methyl-6-[(E)-2-[4-(methylamino)phenyl]ethenyl]pyrimidin-2-yl]hex-5-ynoate is sourced from PubChem (CID 72710441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).