2-butan-2-yl-4-methyl-5-[(4-nitrophenyl)methyl]-6-(4-propylsulfonylpiperazin-1-yl)pyrimidine

C23H33N5O4S — CID 83286328

IUPAC2-butan-2-yl-4-methyl-5-[(4-nitrophenyl)methyl]-6-(4-propylsulfonylpiperazin-1-yl)pyrimidine
SMILESCCCS(=O)(=O)N1CCN(c2nc(C(C)CC)nc(C)c2Cc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C23H33N5O4S/c1-5-15-33(31,32)27-13-11-26(12-14-27)23-21(18(4)24-22(25-23)17(3)6-2)16-19-7-9-20(10-8-19)28(29)30/h7-10,17H,5-6,11-16H2,1-4H3
InChIKeyWTWLMTJNQPNVJI-UHFFFAOYSA-N
MW475.62 g/mol
LogP3.66
Rot. Bonds9

About 2-butan-2-yl-4-methyl-5-[(4-nitrophenyl)methyl]-6-(4-propylsulfonylpiperazin-1-yl)pyrimidine

2-butan-2-yl-4-methyl-5-[(4-nitrophenyl)methyl]-6-(4-propylsulfonylpiperazin-1-yl)pyrimidine (PubChem CID 83286328) has the molecular formula C23H33N5O4S and a molecular weight of 475.62 g/mol. Its IUPAC name is 2-butan-2-yl-4-methyl-5-[(4-nitrophenyl)methyl]-6-(4-propylsulfonylpiperazin-1-yl)pyrimidine.

Molecular Properties

Compound Name2-butan-2-yl-4-methyl-5-[(4-nitrophenyl)methyl]-6-(4-propylsulfonylpiperazin-1-yl)pyrimidine
PubChem CID83286328
Molecular FormulaC23H33N5O4S
Molecular Weight475.62 g/mol
Exact Mass475.23
IUPAC Name2-butan-2-yl-4-methyl-5-[(4-nitrophenyl)methyl]-6-(4-propylsulfonylpiperazin-1-yl)pyrimidine
SMILESCCCS(=O)(=O)N1CCN(c2nc(C(C)CC)nc(C)c2Cc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C23H33N5O4S/c1-5-15-33(31,32)27-13-11-26(12-14-27)23-21(18(4)24-22(25-23)17(3)6-2)16-19-7-9-20(10-8-19)28(29)30/h7-10,17H,5-6,11-16H2,1-4H3
InChIKeyWTWLMTJNQPNVJI-UHFFFAOYSA-N
XLogP3.66
TPSA109.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.62
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

cyclopropyl-[4-[6-methyl-5-[(4-nitrophenyl)methyl]-2-propan-2-ylpyrimidin-4-yl]piperazin-1-yl]methanone
CID 91633074
1-[4-[2-butan-2-yl-6-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-1-one
CID 83279806
4-methyl-5-[(3-methylphenyl)methyl]-2-(2-methylpropyl)-6-(4-propylsulfonylpiperazin-1-yl)pyrimidine
CID 91633186
2,4-dimethyl-5-[(4-methylphenyl)methyl]-6-(4-octylsulfonylpiperazin-1-yl)pyrimidine
CID 5071054
4-[2-butan-2-yl-6-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]-N-propan-2-ylpiperazine-1-carboxamide
CID 83280590
1-[4-[2-butan-2-yl-6-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-2-methoxyethanone
CID 83281560
(2S)-1-[4-[2,6-dimethyl-5-[(4-nitrophenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]hexan-2-ol
CID 93226066
1-[4-[6-methyl-5-[(4-nitrophenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]propan-2-ol
CID 42844368
5-[(4-chlorophenyl)methyl]-4-ethyl-2-methyl-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 1030052
5-benzyl-4-ethyl-2-methyl-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 1027917
1-[4-[6-ethyl-5-[(4-nitrophenyl)methyl]-2-propan-2-ylpyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-1-one
CID 83282880
(3R)-1-[4-[2,6-dimethyl-5-[(4-nitrophenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-3,5,5-trimethylhexan-1-one
CID 93122048

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-4-methyl-5-[(4-nitrophenyl)methyl]-6-(4-propylsulfonylpiperazin-1-yl)pyrimidine?
The IUPAC name of 2-butan-2-yl-4-methyl-5-[(4-nitrophenyl)methyl]-6-(4-propylsulfonylpiperazin-1-yl)pyrimidine (CID 83286328) is 2-butan-2-yl-4-methyl-5-[(4-nitrophenyl)methyl]-6-(4-propylsulfonylpiperazin-1-yl)pyrimidine.
What is the SMILES notation for 2-butan-2-yl-4-methyl-5-[(4-nitrophenyl)methyl]-6-(4-propylsulfonylpiperazin-1-yl)pyrimidine?
The canonical SMILES for 2-butan-2-yl-4-methyl-5-[(4-nitrophenyl)methyl]-6-(4-propylsulfonylpiperazin-1-yl)pyrimidine is CCCS(=O)(=O)N1CCN(c2nc(C(C)CC)nc(C)c2Cc2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 2-butan-2-yl-4-methyl-5-[(4-nitrophenyl)methyl]-6-(4-propylsulfonylpiperazin-1-yl)pyrimidine?
The InChIKey is WTWLMTJNQPNVJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O4S/c1-5-15-33(31,32)27-13-11-26(12-14-27)23-21(18(4)24-22(25-23)17(3)6-2)16-19-7-9-20(10-8-19)28(29)30/h7-10,17H,5-6,11-16H2,1-4H3.
What are the key properties of 2-butan-2-yl-4-methyl-5-[(4-nitrophenyl)methyl]-6-(4-propylsulfonylpiperazin-1-yl)pyrimidine?
2-butan-2-yl-4-methyl-5-[(4-nitrophenyl)methyl]-6-(4-propylsulfonylpiperazin-1-yl)pyrimidine has a molecular weight of 475.62 g/mol, XLogP of 3.66, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-4-methyl-5-[(4-nitrophenyl)methyl]-6-(4-propylsulfonylpiperazin-1-yl)pyrimidine is sourced from PubChem (CID 83286328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).