methyl 2-[4-[[[1-(pyrimidine-5-carbonylamino)cyclopropanecarbonyl]amino]methyl]phenyl]benzoate

C24H22N4O4 — CID 11575578

IUPACmethyl 2-[4-[[[1-(pyrimidine-5-carbonylamino)cyclopropanecarbonyl]amino]methyl]phenyl]benzoate
SMILESCOC(=O)c1ccccc1-c1ccc(CNC(=O)C2(NC(=O)c3cncnc3)CC2)cc1
InChIInChI=1S/C24H22N4O4/c1-32-22(30)20-5-3-2-4-19(20)17-8-6-16(7-9-17)12-27-23(31)24(10-11-24)28-21(29)18-13-25-15-26-14-18/h2-9,13-15H,10-12H2,1H3,(H,27,31)(H,28,29)
InChIKeyPFRCFLJPPNZTNJ-UHFFFAOYSA-N
MW430.46 g/mol
LogP2.51
Rot. Bonds7

About methyl 2-[4-[[[1-(pyrimidine-5-carbonylamino)cyclopropanecarbonyl]amino]methyl]phenyl]benzoate

methyl 2-[4-[[[1-(pyrimidine-5-carbonylamino)cyclopropanecarbonyl]amino]methyl]phenyl]benzoate (PubChem CID 11575578) has the molecular formula C24H22N4O4 and a molecular weight of 430.46 g/mol. Its IUPAC name is methyl 2-[4-[[[1-(pyrimidine-5-carbonylamino)cyclopropanecarbonyl]amino]methyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[4-[[[1-(pyrimidine-5-carbonylamino)cyclopropanecarbonyl]amino]methyl]phenyl]benzoate
PubChem CID11575578
Molecular FormulaC24H22N4O4
Molecular Weight430.46 g/mol
Exact Mass430.16
IUPAC Namemethyl 2-[4-[[[1-(pyrimidine-5-carbonylamino)cyclopropanecarbonyl]amino]methyl]phenyl]benzoate
SMILESCOC(=O)c1ccccc1-c1ccc(CNC(=O)C2(NC(=O)c3cncnc3)CC2)cc1
InChIInChI=1S/C24H22N4O4/c1-32-22(30)20-5-3-2-4-19(20)17-8-6-16(7-9-17)12-27-23(31)24(10-11-24)28-21(29)18-13-25-15-26-14-18/h2-9,13-15H,10-12H2,1H3,(H,27,31)(H,28,29)
InChIKeyPFRCFLJPPNZTNJ-UHFFFAOYSA-N
XLogP2.51
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[[1-(pyrimidine-5-carbonylamino)cyclopropanecarbonyl]amino]methyl]phenyl]benzoate?
The IUPAC name of methyl 2-[4-[[[1-(pyrimidine-5-carbonylamino)cyclopropanecarbonyl]amino]methyl]phenyl]benzoate (CID 11575578) is methyl 2-[4-[[[1-(pyrimidine-5-carbonylamino)cyclopropanecarbonyl]amino]methyl]phenyl]benzoate.
What is the SMILES notation for methyl 2-[4-[[[1-(pyrimidine-5-carbonylamino)cyclopropanecarbonyl]amino]methyl]phenyl]benzoate?
The canonical SMILES for methyl 2-[4-[[[1-(pyrimidine-5-carbonylamino)cyclopropanecarbonyl]amino]methyl]phenyl]benzoate is COC(=O)c1ccccc1-c1ccc(CNC(=O)C2(NC(=O)c3cncnc3)CC2)cc1.
What is the InChIKey of methyl 2-[4-[[[1-(pyrimidine-5-carbonylamino)cyclopropanecarbonyl]amino]methyl]phenyl]benzoate?
The InChIKey is PFRCFLJPPNZTNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O4/c1-32-22(30)20-5-3-2-4-19(20)17-8-6-16(7-9-17)12-27-23(31)24(10-11-24)28-21(29)18-13-25-15-26-14-18/h2-9,13-15H,10-12H2,1H3,(H,27,31)(H,28,29).
What are the key properties of methyl 2-[4-[[[1-(pyrimidine-5-carbonylamino)cyclopropanecarbonyl]amino]methyl]phenyl]benzoate?
methyl 2-[4-[[[1-(pyrimidine-5-carbonylamino)cyclopropanecarbonyl]amino]methyl]phenyl]benzoate has a molecular weight of 430.46 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[[1-(pyrimidine-5-carbonylamino)cyclopropanecarbonyl]amino]methyl]phenyl]benzoate is sourced from PubChem (CID 11575578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).