4-ethyl-2-(4-nitrophenyl)-6-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]pyrimidine

C19H21N7O2 — CID 133279796

IUPAC4-ethyl-2-(4-nitrophenyl)-6-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]pyrimidine
SMILESCCc1cc(N2CCC(n3cncn3)CC2)nc(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C19H21N7O2/c1-2-15-11-18(24-9-7-16(8-10-24)25-13-20-12-21-25)23-19(22-15)14-3-5-17(6-4-14)26(27)28/h3-6,11-13,16H,2,7-10H2,1H3
InChIKeyOCWNVGQNNSNOEI-UHFFFAOYSA-N
MW379.42 g/mol
LogP3.05
Rot. Bonds5

About 4-ethyl-2-(4-nitrophenyl)-6-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]pyrimidine

4-ethyl-2-(4-nitrophenyl)-6-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]pyrimidine (PubChem CID 133279796) has the molecular formula C19H21N7O2 and a molecular weight of 379.42 g/mol. Its IUPAC name is 4-ethyl-2-(4-nitrophenyl)-6-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]pyrimidine.

Molecular Properties

Compound Name4-ethyl-2-(4-nitrophenyl)-6-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]pyrimidine
PubChem CID133279796
Molecular FormulaC19H21N7O2
Molecular Weight379.42 g/mol
Exact Mass379.18
IUPAC Name4-ethyl-2-(4-nitrophenyl)-6-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]pyrimidine
SMILESCCc1cc(N2CCC(n3cncn3)CC2)nc(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C19H21N7O2/c1-2-15-11-18(24-9-7-16(8-10-24)25-13-20-12-21-25)23-19(22-15)14-3-5-17(6-4-14)26(27)28/h3-6,11-13,16H,2,7-10H2,1H3
InChIKeyOCWNVGQNNSNOEI-UHFFFAOYSA-N
XLogP3.05
TPSA102.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

trans-(1R,2R)-2-[4-[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]piperazin-1-yl]cyclopentan-1-ol
CID 97185430
1-[4-[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 133285317
cyclopropyl-[4-[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 133499058
2-[1-[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]piperidin-3-yl]acetamide
CID 133355905
4-ethyl-2-(4-nitrophenyl)-6-[(3R)-3-[(sulfamoylamino)methyl]piperidin-1-yl]pyrimidine
CID 52519796
N-[(1-cyclopentylpyrazol-3-yl)methyl]-6-ethyl-2-(4-nitrophenyl)pyrimidin-4-amine
CID 133386171
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
N-[1-[6-methyl-2-(4-nitrophenyl)pyrimidin-4-yl]piperidin-4-yl]acetamide
CID 49430969
1-[2-(4-chlorophenyl)-6-ethylpyrimidin-4-yl]piperidine-4-carboxylic acid
CID 56767841
1-(6-ethyl-2-pyridin-4-ylpyrimidin-4-yl)pyrrolidin-3-amine
CID 110277725
N-(cyclobutylmethyl)-6-ethyl-2-(4-nitrophenyl)pyrimidin-4-amine
CID 60567693

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-(4-nitrophenyl)-6-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]pyrimidine?
The IUPAC name of 4-ethyl-2-(4-nitrophenyl)-6-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]pyrimidine (CID 133279796) is 4-ethyl-2-(4-nitrophenyl)-6-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]pyrimidine.
What is the SMILES notation for 4-ethyl-2-(4-nitrophenyl)-6-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]pyrimidine?
The canonical SMILES for 4-ethyl-2-(4-nitrophenyl)-6-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]pyrimidine is CCc1cc(N2CCC(n3cncn3)CC2)nc(-c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of 4-ethyl-2-(4-nitrophenyl)-6-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]pyrimidine?
The InChIKey is OCWNVGQNNSNOEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7O2/c1-2-15-11-18(24-9-7-16(8-10-24)25-13-20-12-21-25)23-19(22-15)14-3-5-17(6-4-14)26(27)28/h3-6,11-13,16H,2,7-10H2,1H3.
What are the key properties of 4-ethyl-2-(4-nitrophenyl)-6-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]pyrimidine?
4-ethyl-2-(4-nitrophenyl)-6-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]pyrimidine has a molecular weight of 379.42 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-(4-nitrophenyl)-6-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]pyrimidine is sourced from PubChem (CID 133279796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).