methyl 1-butyl-4-methyl-5-octyl-6-oxopyrimidine-2-carboxylate

C19H32N2O3 — CID 53350164

IUPACmethyl 1-butyl-4-methyl-5-octyl-6-oxopyrimidine-2-carboxylate
SMILESCCCCCCCCc1c(C)nc(C(=O)OC)n(CCCC)c1=O
InChIInChI=1S/C19H32N2O3/c1-5-7-9-10-11-12-13-16-15(3)20-17(19(23)24-4)21(18(16)22)14-8-6-2/h5-14H2,1-4H3
InChIKeyNBQQLLJNGBDFQX-UHFFFAOYSA-N
MW336.48 g/mol
LogP4.04
Rot. Bonds11

About methyl 1-butyl-4-methyl-5-octyl-6-oxopyrimidine-2-carboxylate

methyl 1-butyl-4-methyl-5-octyl-6-oxopyrimidine-2-carboxylate (PubChem CID 53350164) has the molecular formula C19H32N2O3 and a molecular weight of 336.48 g/mol. Its IUPAC name is methyl 1-butyl-4-methyl-5-octyl-6-oxopyrimidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-butyl-4-methyl-5-octyl-6-oxopyrimidine-2-carboxylate
PubChem CID53350164
Molecular FormulaC19H32N2O3
Molecular Weight336.48 g/mol
Exact Mass336.24
IUPAC Namemethyl 1-butyl-4-methyl-5-octyl-6-oxopyrimidine-2-carboxylate
SMILESCCCCCCCCc1c(C)nc(C(=O)OC)n(CCCC)c1=O
InChIInChI=1S/C19H32N2O3/c1-5-7-9-10-11-12-13-16-15(3)20-17(19(23)24-4)21(18(16)22)14-8-6-2/h5-14H2,1-4H3
InChIKeyNBQQLLJNGBDFQX-UHFFFAOYSA-N
XLogP4.04
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Ethyl 4-methyl-1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-5-octyl-6-oxopyrimidine-2-carboxylate
CID 53348393
Ethyl 1-butyl-4-methyl-5-octyl-6-oxopyrimidine-2-carboxylate
CID 53348667
Ethyl 1-(4-ethoxy-4-oxobutyl)-4-methyl-5-octyl-6-oxopyrimidine-2-carboxylate
CID 53348766
Ethyl 4-methyl-1-(2-methylpropyl)-5-octyl-6-oxopyrimidine-2-carboxylate
CID 53348767
Ethyl 4-methyl-1,5-bis(2-methylpropyl)-6-oxopyrimidine-2-carboxylate
CID 53348871
2-(2-Methyl-4-oxo-5,6,7,8-tetrahydroquinazolin-3(4H)-yl)acetic acid
CID 84010306
2-(4-Oxo-2-propyl-5,6,7,8-tetrahydroquinazolin-3-yl)acetic acid
CID 84010309
methyl 2-(4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-3-yl)acetate
CID 130815803
Methyl 4-oxo-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-2-carboxylate
CID 136220236

Frequently Asked Questions

What is the IUPAC name of methyl 1-butyl-4-methyl-5-octyl-6-oxopyrimidine-2-carboxylate?
The IUPAC name of methyl 1-butyl-4-methyl-5-octyl-6-oxopyrimidine-2-carboxylate (CID 53350164) is methyl 1-butyl-4-methyl-5-octyl-6-oxopyrimidine-2-carboxylate.
What is the SMILES notation for methyl 1-butyl-4-methyl-5-octyl-6-oxopyrimidine-2-carboxylate?
The canonical SMILES for methyl 1-butyl-4-methyl-5-octyl-6-oxopyrimidine-2-carboxylate is CCCCCCCCc1c(C)nc(C(=O)OC)n(CCCC)c1=O.
What is the InChIKey of methyl 1-butyl-4-methyl-5-octyl-6-oxopyrimidine-2-carboxylate?
The InChIKey is NBQQLLJNGBDFQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N2O3/c1-5-7-9-10-11-12-13-16-15(3)20-17(19(23)24-4)21(18(16)22)14-8-6-2/h5-14H2,1-4H3.
What are the key properties of methyl 1-butyl-4-methyl-5-octyl-6-oxopyrimidine-2-carboxylate?
methyl 1-butyl-4-methyl-5-octyl-6-oxopyrimidine-2-carboxylate has a molecular weight of 336.48 g/mol, XLogP of 4.04, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-butyl-4-methyl-5-octyl-6-oxopyrimidine-2-carboxylate is sourced from PubChem (CID 53350164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).