prop-2-enyl 2,4-dimethyl-6-[3-methyl-4-(3-nitrobenzoyl)piperazine-1-carbonyl]pyrimidine-5-carboxylate

C23H25N5O6 — CID 5033555

IUPACprop-2-enyl 2,4-dimethyl-6-[3-methyl-4-(3-nitrobenzoyl)piperazine-1-carbonyl]pyrimidine-5-carboxylate
SMILESC=CCOC(=O)c1c(C)nc(C)nc1C(=O)N1CCN(C(=O)c2cccc([N+](=O)[O-])c2)C(C)C1
InChIInChI=1S/C23H25N5O6/c1-5-11-34-23(31)19-15(3)24-16(4)25-20(19)22(30)26-9-10-27(14(2)13-26)21(29)17-7-6-8-18(12-17)28(32)33/h5-8,12,14H,1,9-11,13H2,2-4H3
InChIKeyGAJDEDIOAOQDLE-UHFFFAOYSA-N
MW467.48 g/mol
LogP2.33
Rot. Bonds6

About prop-2-enyl 2,4-dimethyl-6-[3-methyl-4-(3-nitrobenzoyl)piperazine-1-carbonyl]pyrimidine-5-carboxylate

prop-2-enyl 2,4-dimethyl-6-[3-methyl-4-(3-nitrobenzoyl)piperazine-1-carbonyl]pyrimidine-5-carboxylate (PubChem CID 5033555) has the molecular formula C23H25N5O6 and a molecular weight of 467.48 g/mol. Its IUPAC name is prop-2-enyl 2,4-dimethyl-6-[3-methyl-4-(3-nitrobenzoyl)piperazine-1-carbonyl]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 2,4-dimethyl-6-[3-methyl-4-(3-nitrobenzoyl)piperazine-1-carbonyl]pyrimidine-5-carboxylate
PubChem CID5033555
Molecular FormulaC23H25N5O6
Molecular Weight467.48 g/mol
Exact Mass467.18
IUPAC Nameprop-2-enyl 2,4-dimethyl-6-[3-methyl-4-(3-nitrobenzoyl)piperazine-1-carbonyl]pyrimidine-5-carboxylate
SMILESC=CCOC(=O)c1c(C)nc(C)nc1C(=O)N1CCN(C(=O)c2cccc([N+](=O)[O-])c2)C(C)C1
InChIInChI=1S/C23H25N5O6/c1-5-11-34-23(31)19-15(3)24-16(4)25-20(19)22(30)26-9-10-27(14(2)13-26)21(29)17-7-6-8-18(12-17)28(32)33/h5-8,12,14H,1,9-11,13H2,2-4H3
InChIKeyGAJDEDIOAOQDLE-UHFFFAOYSA-N
XLogP2.33
TPSA135.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.48
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl 4-[4-(3,4-dichlorobenzoyl)-3-methylpiperazine-1-carbonyl]-2,6-dimethylpyrimidine-5-carboxylate
CID 3258092
prop-2-enyl 4-[4-(2-bromobenzoyl)-3-methylpiperazine-1-carbonyl]-2,6-dimethylpyrimidine-5-carboxylate
CID 4566874
prop-2-enyl 4-[4-(3-bromobenzoyl)-3-methylpiperazine-1-carbonyl]-6-methyl-2-phenylpyrimidine-5-carboxylate
CID 4040554
ethyl 4-[4-(3,5-dimethoxybenzoyl)-3-methylpiperazine-1-carbonyl]-2,6-dimethylpyrimidine-5-carboxylate
CID 3989991
benzyl 2,4-dimethyl-6-[3-methyl-4-(4-methylbenzoyl)piperazine-1-carbonyl]pyrimidine-5-carboxylate
CID 4686544
ethyl 4-[4-(furan-2-carbonyl)-3-methylpiperazine-1-carbonyl]-2,6-dimethylpyrimidine-5-carboxylate
CID 42743353
prop-2-enyl 4-methyl-6-[3-methyl-4-(2-phenylacetyl)piperazine-1-carbonyl]-2-phenylpyrimidine-5-carboxylate
CID 3967450
ethyl 4-[4-(4-hexylbenzoyl)-3-methylpiperazine-1-carbonyl]-2,6-dimethylpyrimidine-5-carboxylate
CID 42743360
benzyl 2,4-dimethyl-6-[3-methyl-4-(2-methylpropanoyl)piperazine-1-carbonyl]pyrimidine-5-carboxylate
CID 3901755
benzyl 4-[4-(4-butylbenzoyl)-3-methylpiperazine-1-carbonyl]-2,6-dimethylpyrimidine-5-carboxylate
CID 3646911
ethyl 2-methyl-4-[3-methyl-4-(4-phenylbenzoyl)piperazine-1-carbonyl]-6-phenylpyrimidine-5-carboxylate
CID 42743382
ethyl 4-[4-(3,4-dichlorobenzoyl)-3-methylpiperazine-1-carbonyl]-2-methyl-6-propylpyrimidine-5-carboxylate
CID 3882109

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2,4-dimethyl-6-[3-methyl-4-(3-nitrobenzoyl)piperazine-1-carbonyl]pyrimidine-5-carboxylate?
The IUPAC name of prop-2-enyl 2,4-dimethyl-6-[3-methyl-4-(3-nitrobenzoyl)piperazine-1-carbonyl]pyrimidine-5-carboxylate (CID 5033555) is prop-2-enyl 2,4-dimethyl-6-[3-methyl-4-(3-nitrobenzoyl)piperazine-1-carbonyl]pyrimidine-5-carboxylate.
What is the SMILES notation for prop-2-enyl 2,4-dimethyl-6-[3-methyl-4-(3-nitrobenzoyl)piperazine-1-carbonyl]pyrimidine-5-carboxylate?
The canonical SMILES for prop-2-enyl 2,4-dimethyl-6-[3-methyl-4-(3-nitrobenzoyl)piperazine-1-carbonyl]pyrimidine-5-carboxylate is C=CCOC(=O)c1c(C)nc(C)nc1C(=O)N1CCN(C(=O)c2cccc([N+](=O)[O-])c2)C(C)C1.
What is the InChIKey of prop-2-enyl 2,4-dimethyl-6-[3-methyl-4-(3-nitrobenzoyl)piperazine-1-carbonyl]pyrimidine-5-carboxylate?
The InChIKey is GAJDEDIOAOQDLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O6/c1-5-11-34-23(31)19-15(3)24-16(4)25-20(19)22(30)26-9-10-27(14(2)13-26)21(29)17-7-6-8-18(12-17)28(32)33/h5-8,12,14H,1,9-11,13H2,2-4H3.
What are the key properties of prop-2-enyl 2,4-dimethyl-6-[3-methyl-4-(3-nitrobenzoyl)piperazine-1-carbonyl]pyrimidine-5-carboxylate?
prop-2-enyl 2,4-dimethyl-6-[3-methyl-4-(3-nitrobenzoyl)piperazine-1-carbonyl]pyrimidine-5-carboxylate has a molecular weight of 467.48 g/mol, XLogP of 2.33, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2,4-dimethyl-6-[3-methyl-4-(3-nitrobenzoyl)piperazine-1-carbonyl]pyrimidine-5-carboxylate is sourced from PubChem (CID 5033555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).