cyclohexylmethyl 4-ethyl-6-[3-(methylamino)phenyl]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate

C21H29N3O3 — CID 90693852

IUPACcyclohexylmethyl 4-ethyl-6-[3-(methylamino)phenyl]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCC1=NC(=O)NC(c2cccc(NC)c2)C1C(=O)OCC1CCCCC1
InChIInChI=1S/C21H29N3O3/c1-3-17-18(20(25)27-13-14-8-5-4-6-9-14)19(24-21(26)23-17)15-10-7-11-16(12-15)22-2/h7,10-12,14,18-19,22H,3-6,8-9,13H2,1-2H3,(H,24,26)
InChIKeyLESQRMONRUNTRY-UHFFFAOYSA-N
MW371.48 g/mol
LogP4.08
Rot. Bonds6

About cyclohexylmethyl 4-ethyl-6-[3-(methylamino)phenyl]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate

cyclohexylmethyl 4-ethyl-6-[3-(methylamino)phenyl]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 90693852) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is cyclohexylmethyl 4-ethyl-6-[3-(methylamino)phenyl]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namecyclohexylmethyl 4-ethyl-6-[3-(methylamino)phenyl]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID90693852
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Namecyclohexylmethyl 4-ethyl-6-[3-(methylamino)phenyl]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCC1=NC(=O)NC(c2cccc(NC)c2)C1C(=O)OCC1CCCCC1
InChIInChI=1S/C21H29N3O3/c1-3-17-18(20(25)27-13-14-8-5-4-6-9-14)19(24-21(26)23-17)15-10-7-11-16(12-15)22-2/h7,10-12,14,18-19,22H,3-6,8-9,13H2,1-2H3,(H,24,26)
InChIKeyLESQRMONRUNTRY-UHFFFAOYSA-N
XLogP4.08
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cyclohexylmethyl 4-ethyl-6-[3-(methylamino)phenyl]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of cyclohexylmethyl 4-ethyl-6-[3-(methylamino)phenyl]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate (CID 90693852) is cyclohexylmethyl 4-ethyl-6-[3-(methylamino)phenyl]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for cyclohexylmethyl 4-ethyl-6-[3-(methylamino)phenyl]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for cyclohexylmethyl 4-ethyl-6-[3-(methylamino)phenyl]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate is CCC1=NC(=O)NC(c2cccc(NC)c2)C1C(=O)OCC1CCCCC1.
What is the InChIKey of cyclohexylmethyl 4-ethyl-6-[3-(methylamino)phenyl]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is LESQRMONRUNTRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-3-17-18(20(25)27-13-14-8-5-4-6-9-14)19(24-21(26)23-17)15-10-7-11-16(12-15)22-2/h7,10-12,14,18-19,22H,3-6,8-9,13H2,1-2H3,(H,24,26).
What are the key properties of cyclohexylmethyl 4-ethyl-6-[3-(methylamino)phenyl]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
cyclohexylmethyl 4-ethyl-6-[3-(methylamino)phenyl]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 371.48 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethyl 4-ethyl-6-[3-(methylamino)phenyl]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 90693852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).