butyl 4-[4-(dimethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C18H25N3O3 — CID 3090148

IUPACbutyl 4-[4-(dimethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCCOC(=O)C1=C(C)NC(=O)NC1c1ccc(N(C)C)cc1
InChIInChI=1S/C18H25N3O3/c1-5-6-11-24-17(22)15-12(2)19-18(23)20-16(15)13-7-9-14(10-8-13)21(3)4/h7-10,16H,5-6,11H2,1-4H3,(H2,19,20,23)
InChIKeyBKKZGGQQCKKDSV-UHFFFAOYSA-N
MW331.42 g/mol
LogP2.72
Rot. Bonds6

About butyl 4-[4-(dimethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

butyl 4-[4-(dimethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 3090148) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is butyl 4-[4-(dimethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namebutyl 4-[4-(dimethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID3090148
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Namebutyl 4-[4-(dimethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCCOC(=O)C1=C(C)NC(=O)NC1c1ccc(N(C)C)cc1
InChIInChI=1S/C18H25N3O3/c1-5-6-11-24-17(22)15-12(2)19-18(23)20-16(15)13-7-9-14(10-8-13)21(3)4/h7-10,16H,5-6,11H2,1-4H3,(H2,19,20,23)
InChIKeyBKKZGGQQCKKDSV-UHFFFAOYSA-N
XLogP2.72
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 4-[4-(dimethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of butyl 4-[4-(dimethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 3090148) is butyl 4-[4-(dimethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for butyl 4-[4-(dimethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for butyl 4-[4-(dimethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCCCOC(=O)C1=C(C)NC(=O)NC1c1ccc(N(C)C)cc1.
What is the InChIKey of butyl 4-[4-(dimethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is BKKZGGQQCKKDSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-5-6-11-24-17(22)15-12(2)19-18(23)20-16(15)13-7-9-14(10-8-13)21(3)4/h7-10,16H,5-6,11H2,1-4H3,(H2,19,20,23).
What are the key properties of butyl 4-[4-(dimethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
butyl 4-[4-(dimethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 331.42 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[4-(dimethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 3090148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).