(2S)-1-[4-[2,6-dimethyl-5-[(4-nitrophenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]hexan-2-ol

C23H33N5O3 — CID 93226066

IUPAC(2S)-1-[4-[2,6-dimethyl-5-[(4-nitrophenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]hexan-2-ol
SMILESCCCC[C@H](O)CN1CCN(c2nc(C)nc(C)c2Cc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C23H33N5O3/c1-4-5-6-21(29)16-26-11-13-27(14-12-26)23-22(17(2)24-18(3)25-23)15-19-7-9-20(10-8-19)28(30)31/h7-10,21,29H,4-6,11-16H2,1-3H3/t21-/m0/s1
InChIKeyLDZQOYBSMUUJMT-NRFANRHFSA-N
MW427.55 g/mol
LogP3.27
Rot. Bonds9

About (2S)-1-[4-[2,6-dimethyl-5-[(4-nitrophenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]hexan-2-ol

(2S)-1-[4-[2,6-dimethyl-5-[(4-nitrophenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]hexan-2-ol (PubChem CID 93226066) has the molecular formula C23H33N5O3 and a molecular weight of 427.55 g/mol. Its IUPAC name is (2S)-1-[4-[2,6-dimethyl-5-[(4-nitrophenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]hexan-2-ol.

Molecular Properties

Compound Name(2S)-1-[4-[2,6-dimethyl-5-[(4-nitrophenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]hexan-2-ol
PubChem CID93226066
Molecular FormulaC23H33N5O3
Molecular Weight427.55 g/mol
Exact Mass427.26
IUPAC Name(2S)-1-[4-[2,6-dimethyl-5-[(4-nitrophenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]hexan-2-ol
SMILESCCCC[C@H](O)CN1CCN(c2nc(C)nc(C)c2Cc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C23H33N5O3/c1-4-5-6-21(29)16-26-11-13-27(14-12-26)23-22(17(2)24-18(3)25-23)15-19-7-9-20(10-8-19)28(30)31/h7-10,21,29H,4-6,11-16H2,1-3H3/t21-/m0/s1
InChIKeyLDZQOYBSMUUJMT-NRFANRHFSA-N
XLogP3.27
TPSA95.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 53.27
H-Bond Donors ≤ 51
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'}

Analyze (2S)-1-[4-[2,6-dimethyl-5-[(4-nitrophenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]hexan-2-ol with MolForge

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Launch Full Analysis

Related Compounds

1-[4-[6-methyl-5-[(4-nitrophenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]propan-2-ol
CID 42844368
(2R)-1-[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]hex-5-en-2-ol
CID 93226210
[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-(4-nitrophenyl)methanone
CID 4597379
(3R)-1-[4-[2,6-dimethyl-5-[(4-nitrophenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-3,5,5-trimethylhexan-1-one
CID 93122048
[4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]-(4-nitrophenyl)methanone
CID 1027132
(2R)-1-[4-[5-[(4-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-3-phenylpropan-2-ol
CID 93226140
1-[4-[5-[(4-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-3-propan-2-yloxypropan-2-ol
CID 46029592
(2S)-1-[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-3-propan-2-yloxypropan-2-ol
CID 93226202
(2S)-1-butoxy-3-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]propan-2-ol
CID 93226021
cyclopropyl-[4-[6-methyl-5-[(4-nitrophenyl)methyl]-2-propan-2-ylpyrimidin-4-yl]piperazin-1-yl]methanone
CID 91633074
(2S)-1-[4-[6-methyl-5-[(2-methylphenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]hexan-2-ol
CID 93225984
(2R)-1-[4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-3-(2-methylphenoxy)propan-2-ol
CID 93226245

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[2,6-dimethyl-5-[(4-nitrophenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]hexan-2-ol?
The IUPAC name of (2S)-1-[4-[2,6-dimethyl-5-[(4-nitrophenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]hexan-2-ol (CID 93226066) is (2S)-1-[4-[2,6-dimethyl-5-[(4-nitrophenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]hexan-2-ol.
What is the SMILES notation for (2S)-1-[4-[2,6-dimethyl-5-[(4-nitrophenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]hexan-2-ol?
The canonical SMILES for (2S)-1-[4-[2,6-dimethyl-5-[(4-nitrophenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]hexan-2-ol is CCCC[C@H](O)CN1CCN(c2nc(C)nc(C)c2Cc2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of (2S)-1-[4-[2,6-dimethyl-5-[(4-nitrophenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]hexan-2-ol?
The InChIKey is LDZQOYBSMUUJMT-NRFANRHFSA-N. The full InChI is InChI=1S/C23H33N5O3/c1-4-5-6-21(29)16-26-11-13-27(14-12-26)23-22(17(2)24-18(3)25-23)15-19-7-9-20(10-8-19)28(30)31/h7-10,21,29H,4-6,11-16H2,1-3H3/t21-/m0/s1.
What are the key properties of (2S)-1-[4-[2,6-dimethyl-5-[(4-nitrophenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]hexan-2-ol?
(2S)-1-[4-[2,6-dimethyl-5-[(4-nitrophenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]hexan-2-ol has a molecular weight of 427.55 g/mol, XLogP of 3.27, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[2,6-dimethyl-5-[(4-nitrophenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]hexan-2-ol is sourced from PubChem (CID 93226066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).