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

C21H29N3O3 — CID 57391290

IUPACcyclohexylmethyl 6-ethyl-4-[4-(methylamino)phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCC1=C(C(=O)OCC2CCCCC2)C(c2ccc(NC)cc2)NC(=O)N1
InChIInChI=1S/C21H29N3O3/c1-3-17-18(20(25)27-13-14-7-5-4-6-8-14)19(24-21(26)23-17)15-9-11-16(22-2)12-10-15/h9-12,14,19,22H,3-8,13H2,1-2H3,(H2,23,24,26)
InChIKeyDOCDRZVYUHATHT-UHFFFAOYSA-N
MW371.48 g/mol
LogP3.87
Rot. Bonds6

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

cyclohexylmethyl 6-ethyl-4-[4-(methylamino)phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 57391290) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is cyclohexylmethyl 6-ethyl-4-[4-(methylamino)phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namecyclohexylmethyl 6-ethyl-4-[4-(methylamino)phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID57391290
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Namecyclohexylmethyl 6-ethyl-4-[4-(methylamino)phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCC1=C(C(=O)OCC2CCCCC2)C(c2ccc(NC)cc2)NC(=O)N1
InChIInChI=1S/C21H29N3O3/c1-3-17-18(20(25)27-13-14-7-5-4-6-8-14)19(24-21(26)23-17)15-9-11-16(22-2)12-10-15/h9-12,14,19,22H,3-8,13H2,1-2H3,(H2,23,24,26)
InChIKeyDOCDRZVYUHATHT-UHFFFAOYSA-N
XLogP3.87
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cyclohexylmethyl 6-ethyl-4-[4-(methylamino)phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of cyclohexylmethyl 6-ethyl-4-[4-(methylamino)phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 57391290) is cyclohexylmethyl 6-ethyl-4-[4-(methylamino)phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for cyclohexylmethyl 6-ethyl-4-[4-(methylamino)phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for cyclohexylmethyl 6-ethyl-4-[4-(methylamino)phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCC1=C(C(=O)OCC2CCCCC2)C(c2ccc(NC)cc2)NC(=O)N1.
What is the InChIKey of cyclohexylmethyl 6-ethyl-4-[4-(methylamino)phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is DOCDRZVYUHATHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-3-17-18(20(25)27-13-14-7-5-4-6-8-14)19(24-21(26)23-17)15-9-11-16(22-2)12-10-15/h9-12,14,19,22H,3-8,13H2,1-2H3,(H2,23,24,26).
What are the key properties of cyclohexylmethyl 6-ethyl-4-[4-(methylamino)phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
cyclohexylmethyl 6-ethyl-4-[4-(methylamino)phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 371.48 g/mol, XLogP of 3.87, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethyl 6-ethyl-4-[4-(methylamino)phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 57391290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).