ethyl 6-[[[2-methyl-1-(4-propylphenyl)propyl]amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C21H31N3O3 — CID 46615054

IUPACethyl 6-[[[2-methyl-1-(4-propylphenyl)propyl]amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCc1ccc(C(NCC2=C(C(=O)OCC)CNC(=O)N2)C(C)C)cc1
InChIInChI=1S/C21H31N3O3/c1-5-7-15-8-10-16(11-9-15)19(14(3)4)22-13-18-17(20(25)27-6-2)12-23-21(26)24-18/h8-11,14,19,22H,5-7,12-13H2,1-4H3,(H2,23,24,26)
InChIKeyDWMWVOZEEQMUCH-UHFFFAOYSA-N
MW373.50 g/mol
LogP3.06
Rot. Bonds9

About ethyl 6-[[[2-methyl-1-(4-propylphenyl)propyl]amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 6-[[[2-methyl-1-(4-propylphenyl)propyl]amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 46615054) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is ethyl 6-[[[2-methyl-1-(4-propylphenyl)propyl]amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[[[2-methyl-1-(4-propylphenyl)propyl]amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID46615054
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC Nameethyl 6-[[[2-methyl-1-(4-propylphenyl)propyl]amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCc1ccc(C(NCC2=C(C(=O)OCC)CNC(=O)N2)C(C)C)cc1
InChIInChI=1S/C21H31N3O3/c1-5-7-15-8-10-16(11-9-15)19(14(3)4)22-13-18-17(20(25)27-6-2)12-23-21(26)24-18/h8-11,14,19,22H,5-7,12-13H2,1-4H3,(H2,23,24,26)
InChIKeyDWMWVOZEEQMUCH-UHFFFAOYSA-N
XLogP3.06
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[[2-methyl-1-(4-propylphenyl)propyl]amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-[[[2-methyl-1-(4-propylphenyl)propyl]amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 46615054) is ethyl 6-[[[2-methyl-1-(4-propylphenyl)propyl]amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-[[[2-methyl-1-(4-propylphenyl)propyl]amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-[[[2-methyl-1-(4-propylphenyl)propyl]amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCCc1ccc(C(NCC2=C(C(=O)OCC)CNC(=O)N2)C(C)C)cc1.
What is the InChIKey of ethyl 6-[[[2-methyl-1-(4-propylphenyl)propyl]amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is DWMWVOZEEQMUCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3/c1-5-7-15-8-10-16(11-9-15)19(14(3)4)22-13-18-17(20(25)27-6-2)12-23-21(26)24-18/h8-11,14,19,22H,5-7,12-13H2,1-4H3,(H2,23,24,26).
What are the key properties of ethyl 6-[[[2-methyl-1-(4-propylphenyl)propyl]amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 6-[[[2-methyl-1-(4-propylphenyl)propyl]amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 373.50 g/mol, XLogP of 3.06, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[[2-methyl-1-(4-propylphenyl)propyl]amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 46615054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).