methyl 4-methyl-3-[4-[(2-methylpropan-2-yl)oxyamino]-4-oxobutyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate

C21H29N3O5 — CID 71768457

IUPACmethyl 4-methyl-3-[4-[(2-methylpropan-2-yl)oxyamino]-4-oxobutyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(CCCC(=O)NOC(C)(C)C)C(=O)NC1c1ccccc1
InChIInChI=1S/C21H29N3O5/c1-14-17(19(26)28-5)18(15-10-7-6-8-11-15)22-20(27)24(14)13-9-12-16(25)23-29-21(2,3)4/h6-8,10-11,18H,9,12-13H2,1-5H3,(H,22,27)(H,23,25)
InChIKeyUXBQRQQMTKNXML-UHFFFAOYSA-N
MW403.48 g/mol
LogP2.83
Rot. Bonds7

About methyl 4-methyl-3-[4-[(2-methylpropan-2-yl)oxyamino]-4-oxobutyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate

methyl 4-methyl-3-[4-[(2-methylpropan-2-yl)oxyamino]-4-oxobutyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 71768457) has the molecular formula C21H29N3O5 and a molecular weight of 403.48 g/mol. Its IUPAC name is methyl 4-methyl-3-[4-[(2-methylpropan-2-yl)oxyamino]-4-oxobutyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-methyl-3-[4-[(2-methylpropan-2-yl)oxyamino]-4-oxobutyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
PubChem CID71768457
Molecular FormulaC21H29N3O5
Molecular Weight403.48 g/mol
Exact Mass403.21
IUPAC Namemethyl 4-methyl-3-[4-[(2-methylpropan-2-yl)oxyamino]-4-oxobutyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(CCCC(=O)NOC(C)(C)C)C(=O)NC1c1ccccc1
InChIInChI=1S/C21H29N3O5/c1-14-17(19(26)28-5)18(15-10-7-6-8-11-15)22-20(27)24(14)13-9-12-16(25)23-29-21(2,3)4/h6-8,10-11,18H,9,12-13H2,1-5H3,(H,22,27)(H,23,25)
InChIKeyUXBQRQQMTKNXML-UHFFFAOYSA-N
XLogP2.83
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 4-methyl-3-[4-[(2-methylpropan-2-yl)oxyamino]-4-oxobutyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (6S)-3-butyl-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 92970738
4-[(6R)-5-methoxycarbonyl-4-methyl-6-naphthalen-2-yl-2-oxo-1,6-dihydropyrimidin-3-yl]butanoic acid
CID 8863697
4-[(6R)-6-(4-chlorophenyl)-5-methoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]butanoate
CID 8649670
benzyl 3-(4-methoxy-4-oxobutyl)-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidine-5-carboxylate
CID 23657768
methyl 3-butyl-6-[4-(3,3-dimethylbutanoylamino)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42753505
(4-methoxyphenyl)methyl 4-methyl-2-oxo-6-phenyl-3-(4-phenylbutyl)-1,6-dihydropyrimidine-5-carboxylate
CID 71552797
methyl 6-[4-(decanoylamino)phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 42756561
ethyl 3-ethyl-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 6613464
tert-butyl 3,4-dimethyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 2729461
propan-2-yl 3-(4-bromobutyl)-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 141398313
ethyl (6R)-6-(4-bromophenyl)-3-(4-methoxy-4-oxobutyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 92852793
methyl (6R)-6-[3-(decanoylamino)phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 98397052

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-3-[4-[(2-methylpropan-2-yl)oxyamino]-4-oxobutyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl 4-methyl-3-[4-[(2-methylpropan-2-yl)oxyamino]-4-oxobutyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate (CID 71768457) is methyl 4-methyl-3-[4-[(2-methylpropan-2-yl)oxyamino]-4-oxobutyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-methyl-3-[4-[(2-methylpropan-2-yl)oxyamino]-4-oxobutyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-methyl-3-[4-[(2-methylpropan-2-yl)oxyamino]-4-oxobutyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(C)N(CCCC(=O)NOC(C)(C)C)C(=O)NC1c1ccccc1.
What is the InChIKey of methyl 4-methyl-3-[4-[(2-methylpropan-2-yl)oxyamino]-4-oxobutyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is UXBQRQQMTKNXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O5/c1-14-17(19(26)28-5)18(15-10-7-6-8-11-15)22-20(27)24(14)13-9-12-16(25)23-29-21(2,3)4/h6-8,10-11,18H,9,12-13H2,1-5H3,(H,22,27)(H,23,25).
What are the key properties of methyl 4-methyl-3-[4-[(2-methylpropan-2-yl)oxyamino]-4-oxobutyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate?
methyl 4-methyl-3-[4-[(2-methylpropan-2-yl)oxyamino]-4-oxobutyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 403.48 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3-[4-[(2-methylpropan-2-yl)oxyamino]-4-oxobutyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 71768457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).