methyl 3-butyl-4-methyl-6-[3-(2-methylpropanoylamino)phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate

C21H29N3O4 — CID 42756645

IUPACmethyl 3-butyl-4-methyl-6-[3-(2-methylpropanoylamino)phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCCCN1C(=O)NC(c2cccc(NC(=O)C(C)C)c2)C(C(=O)OC)=C1C
InChIInChI=1S/C21H29N3O4/c1-6-7-11-24-14(4)17(20(26)28-5)18(23-21(24)27)15-9-8-10-16(12-15)22-19(25)13(2)3/h8-10,12-13,18H,6-7,11H2,1-5H3,(H,22,25)(H,23,27)
InChIKeyMNBYWKFQAGORMU-UHFFFAOYSA-N
MW387.48 g/mol
LogP3.59
Rot. Bonds7

About methyl 3-butyl-4-methyl-6-[3-(2-methylpropanoylamino)phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate

methyl 3-butyl-4-methyl-6-[3-(2-methylpropanoylamino)phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42756645) has the molecular formula C21H29N3O4 and a molecular weight of 387.48 g/mol. Its IUPAC name is methyl 3-butyl-4-methyl-6-[3-(2-methylpropanoylamino)phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-butyl-4-methyl-6-[3-(2-methylpropanoylamino)phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID42756645
Molecular FormulaC21H29N3O4
Molecular Weight387.48 g/mol
Exact Mass387.22
IUPAC Namemethyl 3-butyl-4-methyl-6-[3-(2-methylpropanoylamino)phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCCCN1C(=O)NC(c2cccc(NC(=O)C(C)C)c2)C(C(=O)OC)=C1C
InChIInChI=1S/C21H29N3O4/c1-6-7-11-24-14(4)17(20(26)28-5)18(23-21(24)27)15-9-8-10-16(12-15)22-19(25)13(2)3/h8-10,12-13,18H,6-7,11H2,1-5H3,(H,22,25)(H,23,27)
InChIKeyMNBYWKFQAGORMU-UHFFFAOYSA-N
XLogP3.59
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-butyl-4-methyl-6-[3-(2-methylpropanoylamino)phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl 3-butyl-4-methyl-6-[3-(2-methylpropanoylamino)phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 42756645) is methyl 3-butyl-4-methyl-6-[3-(2-methylpropanoylamino)phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl 3-butyl-4-methyl-6-[3-(2-methylpropanoylamino)phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl 3-butyl-4-methyl-6-[3-(2-methylpropanoylamino)phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCCCN1C(=O)NC(c2cccc(NC(=O)C(C)C)c2)C(C(=O)OC)=C1C.
What is the InChIKey of methyl 3-butyl-4-methyl-6-[3-(2-methylpropanoylamino)phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is MNBYWKFQAGORMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4/c1-6-7-11-24-14(4)17(20(26)28-5)18(23-21(24)27)15-9-8-10-16(12-15)22-19(25)13(2)3/h8-10,12-13,18H,6-7,11H2,1-5H3,(H,22,25)(H,23,27).
What are the key properties of methyl 3-butyl-4-methyl-6-[3-(2-methylpropanoylamino)phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
methyl 3-butyl-4-methyl-6-[3-(2-methylpropanoylamino)phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 387.48 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-butyl-4-methyl-6-[3-(2-methylpropanoylamino)phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42756645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).