trans-(1R,2R)-2-[4-[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]piperazin-1-yl]cyclopentan-1-ol

C21H27N5O3 — CID 97185430

IUPACtrans-(1R,2R)-2-[4-[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]piperazin-1-yl]cyclopentan-1-ol
SMILESCCc1cc(N2CCN([C@@H]3CCC[C@H]3O)CC2)nc(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C21H27N5O3/c1-2-16-14-20(23-21(22-16)15-6-8-17(9-7-15)26(28)29)25-12-10-24(11-13-25)18-4-3-5-19(18)27/h6-9,14,18-19,27H,2-5,10-13H2,1H3/t18-,19-/m1/s1
InChIKeyINNQJMLQHCBBMS-RTBURBONSA-N
MW397.48 g/mol
LogP2.65
Rot. Bonds5

About trans-(1R,2R)-2-[4-[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]piperazin-1-yl]cyclopentan-1-ol

trans-(1R,2R)-2-[4-[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]piperazin-1-yl]cyclopentan-1-ol (PubChem CID 97185430) has the molecular formula C21H27N5O3 and a molecular weight of 397.48 g/mol. Its IUPAC name is trans-(1R,2R)-2-[4-[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]piperazin-1-yl]cyclopentan-1-ol.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[4-[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]piperazin-1-yl]cyclopentan-1-ol
PubChem CID97185430
Molecular FormulaC21H27N5O3
Molecular Weight397.48 g/mol
Exact Mass397.21
IUPAC Nametrans-(1R,2R)-2-[4-[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]piperazin-1-yl]cyclopentan-1-ol
SMILESCCc1cc(N2CCN([C@@H]3CCC[C@H]3O)CC2)nc(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C21H27N5O3/c1-2-16-14-20(23-21(22-16)15-6-8-17(9-7-15)26(28)29)25-12-10-24(11-13-25)18-4-3-5-19(18)27/h6-9,14,18-19,27H,2-5,10-13H2,1H3/t18-,19-/m1/s1
InChIKeyINNQJMLQHCBBMS-RTBURBONSA-N
XLogP2.65
TPSA95.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 52.65
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'}

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Related Compounds

cyclopropyl-[4-[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 133499058
1-[4-[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 133285317
2-[1-[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]piperidin-3-yl]acetamide
CID 133355905
4-ethyl-2-(4-nitrophenyl)-6-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]pyrimidine
CID 133279796
4-ethyl-2-(4-nitrophenyl)-6-[(3R)-3-[(sulfamoylamino)methyl]piperidin-1-yl]pyrimidine
CID 52519796
N-(cyclobutylmethyl)-6-ethyl-2-(4-nitrophenyl)pyrimidin-4-amine
CID 60567693
7-[[4-[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 60523910
4-[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]-2-thiophen-2-ylmorpholine
CID 133363720
1-[2-(4-chlorophenyl)-6-ethylpyrimidin-4-yl]piperidine-4-carboxylic acid
CID 56767841
6-ethyl-N-methyl-2-(4-nitrophenyl)-N-(1-pyridazin-3-ylpiperidin-3-yl)pyrimidin-4-amine
CID 133281141
trans-(1S,2S)-2-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]cyclopentan-1-ol
CID 102735263
N-[1-[6-methyl-2-(4-nitrophenyl)pyrimidin-4-yl]piperidin-4-yl]acetamide
CID 49430969

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[4-[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]piperazin-1-yl]cyclopentan-1-ol?
The IUPAC name of trans-(1R,2R)-2-[4-[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]piperazin-1-yl]cyclopentan-1-ol (CID 97185430) is trans-(1R,2R)-2-[4-[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]piperazin-1-yl]cyclopentan-1-ol.
What is the SMILES notation for trans-(1R,2R)-2-[4-[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]piperazin-1-yl]cyclopentan-1-ol?
The canonical SMILES for trans-(1R,2R)-2-[4-[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]piperazin-1-yl]cyclopentan-1-ol is CCc1cc(N2CCN([C@@H]3CCC[C@H]3O)CC2)nc(-c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of trans-(1R,2R)-2-[4-[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]piperazin-1-yl]cyclopentan-1-ol?
The InChIKey is INNQJMLQHCBBMS-RTBURBONSA-N. The full InChI is InChI=1S/C21H27N5O3/c1-2-16-14-20(23-21(22-16)15-6-8-17(9-7-15)26(28)29)25-12-10-24(11-13-25)18-4-3-5-19(18)27/h6-9,14,18-19,27H,2-5,10-13H2,1H3/t18-,19-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[4-[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]piperazin-1-yl]cyclopentan-1-ol?
trans-(1R,2R)-2-[4-[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]piperazin-1-yl]cyclopentan-1-ol has a molecular weight of 397.48 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[4-[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]piperazin-1-yl]cyclopentan-1-ol is sourced from PubChem (CID 97185430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).