methyl 4-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]cyclohexane-1-carboxylate

C14H19N3O4 — CID 115617257

IUPACmethyl 4-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(NC(=O)Cn2cccnc2=O)CC1
InChIInChI=1S/C14H19N3O4/c1-21-13(19)10-3-5-11(6-4-10)16-12(18)9-17-8-2-7-15-14(17)20/h2,7-8,10-11H,3-6,9H2,1H3,(H,16,18)
InChIKeyOBLDVNXVNRWPQE-UHFFFAOYSA-N
MW293.32 g/mol
LogP0.09
Rot. Bonds4

About methyl 4-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]cyclohexane-1-carboxylate

methyl 4-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]cyclohexane-1-carboxylate (PubChem CID 115617257) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is methyl 4-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]cyclohexane-1-carboxylate
PubChem CID115617257
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Namemethyl 4-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(NC(=O)Cn2cccnc2=O)CC1
InChIInChI=1S/C14H19N3O4/c1-21-13(19)10-3-5-11(6-4-10)16-12(18)9-17-8-2-7-15-14(17)20/h2,7-8,10-11H,3-6,9H2,1H3,(H,16,18)
InChIKeyOBLDVNXVNRWPQE-UHFFFAOYSA-N
XLogP0.09
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]cyclohexane-1-carboxylate (CID 115617257) is methyl 4-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]cyclohexane-1-carboxylate is COC(=O)C1CCC(NC(=O)Cn2cccnc2=O)CC1.
What is the InChIKey of methyl 4-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]cyclohexane-1-carboxylate?
The InChIKey is OBLDVNXVNRWPQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-21-13(19)10-3-5-11(6-4-10)16-12(18)9-17-8-2-7-15-14(17)20/h2,7-8,10-11H,3-6,9H2,1H3,(H,16,18).
What are the key properties of methyl 4-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]cyclohexane-1-carboxylate?
methyl 4-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]cyclohexane-1-carboxylate has a molecular weight of 293.32 g/mol, XLogP of 0.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 115617257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).