methyl 2-[(2,6-dimethylbenzoyl)amino]-5-[4-[methyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoate

C26H28N4O3 — CID 66912017

IUPACmethyl 2-[(2,6-dimethylbenzoyl)amino]-5-[4-[methyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoate
SMILESCOC(=O)C(CC=Cc1ccc(N(C)c2ncccn2)cc1)NC(=O)c1c(C)cccc1C
InChIInChI=1S/C26H28N4O3/c1-18-8-5-9-19(2)23(18)24(31)29-22(25(32)33-4)11-6-10-20-12-14-21(15-13-20)30(3)26-27-16-7-17-28-26/h5-10,12-17,22H,11H2,1-4H3,(H,29,31)
InChIKeyQWQNRYFAMFXMLC-UHFFFAOYSA-N
MW444.54 g/mol
LogP4.24
Rot. Bonds8

About methyl 2-[(2,6-dimethylbenzoyl)amino]-5-[4-[methyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoate

methyl 2-[(2,6-dimethylbenzoyl)amino]-5-[4-[methyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoate (PubChem CID 66912017) has the molecular formula C26H28N4O3 and a molecular weight of 444.54 g/mol. Its IUPAC name is methyl 2-[(2,6-dimethylbenzoyl)amino]-5-[4-[methyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoate.

Molecular Properties

Compound Namemethyl 2-[(2,6-dimethylbenzoyl)amino]-5-[4-[methyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoate
PubChem CID66912017
Molecular FormulaC26H28N4O3
Molecular Weight444.54 g/mol
Exact Mass444.22
IUPAC Namemethyl 2-[(2,6-dimethylbenzoyl)amino]-5-[4-[methyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoate
SMILESCOC(=O)C(CC=Cc1ccc(N(C)c2ncccn2)cc1)NC(=O)c1c(C)cccc1C
InChIInChI=1S/C26H28N4O3/c1-18-8-5-9-19(2)23(18)24(31)29-22(25(32)33-4)11-6-10-20-12-14-21(15-13-20)30(3)26-27-16-7-17-28-26/h5-10,12-17,22H,11H2,1-4H3,(H,29,31)
InChIKeyQWQNRYFAMFXMLC-UHFFFAOYSA-N
XLogP4.24
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2,6-dimethylbenzoyl)amino]-5-[4-[methyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoate?
The IUPAC name of methyl 2-[(2,6-dimethylbenzoyl)amino]-5-[4-[methyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoate (CID 66912017) is methyl 2-[(2,6-dimethylbenzoyl)amino]-5-[4-[methyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoate.
What is the SMILES notation for methyl 2-[(2,6-dimethylbenzoyl)amino]-5-[4-[methyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoate?
The canonical SMILES for methyl 2-[(2,6-dimethylbenzoyl)amino]-5-[4-[methyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoate is COC(=O)C(CC=Cc1ccc(N(C)c2ncccn2)cc1)NC(=O)c1c(C)cccc1C.
What is the InChIKey of methyl 2-[(2,6-dimethylbenzoyl)amino]-5-[4-[methyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoate?
The InChIKey is QWQNRYFAMFXMLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O3/c1-18-8-5-9-19(2)23(18)24(31)29-22(25(32)33-4)11-6-10-20-12-14-21(15-13-20)30(3)26-27-16-7-17-28-26/h5-10,12-17,22H,11H2,1-4H3,(H,29,31).
What are the key properties of methyl 2-[(2,6-dimethylbenzoyl)amino]-5-[4-[methyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoate?
methyl 2-[(2,6-dimethylbenzoyl)amino]-5-[4-[methyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoate has a molecular weight of 444.54 g/mol, XLogP of 4.24, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2,6-dimethylbenzoyl)amino]-5-[4-[methyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoate is sourced from PubChem (CID 66912017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).