4-(4-but-3-ynylpiperazin-1-yl)-6-methyl-2-(3-nitrophenyl)pyrimidine

C19H21N5O2 — CID 133305848

IUPAC4-(4-but-3-ynylpiperazin-1-yl)-6-methyl-2-(3-nitrophenyl)pyrimidine
SMILESC#CCCN1CCN(c2cc(C)nc(-c3cccc([N+](=O)[O-])c3)n2)CC1
InChIInChI=1S/C19H21N5O2/c1-3-4-8-22-9-11-23(12-10-22)18-13-15(2)20-19(21-18)16-6-5-7-17(14-16)24(25)26/h1,5-7,13-14H,4,8-12H2,2H3
InChIKeyWWSLTAXEJLGCAC-UHFFFAOYSA-N
MW351.41 g/mol
LogP2.51
Rot. Bonds5

About 4-(4-but-3-ynylpiperazin-1-yl)-6-methyl-2-(3-nitrophenyl)pyrimidine

4-(4-but-3-ynylpiperazin-1-yl)-6-methyl-2-(3-nitrophenyl)pyrimidine (PubChem CID 133305848) has the molecular formula C19H21N5O2 and a molecular weight of 351.41 g/mol. Its IUPAC name is 4-(4-but-3-ynylpiperazin-1-yl)-6-methyl-2-(3-nitrophenyl)pyrimidine.

Molecular Properties

Compound Name4-(4-but-3-ynylpiperazin-1-yl)-6-methyl-2-(3-nitrophenyl)pyrimidine
PubChem CID133305848
Molecular FormulaC19H21N5O2
Molecular Weight351.41 g/mol
Exact Mass351.17
IUPAC Name4-(4-but-3-ynylpiperazin-1-yl)-6-methyl-2-(3-nitrophenyl)pyrimidine
SMILESC#CCCN1CCN(c2cc(C)nc(-c3cccc([N+](=O)[O-])c3)n2)CC1
InChIInChI=1S/C19H21N5O2/c1-3-4-8-22-9-11-23(12-10-22)18-13-15(2)20-19(21-18)16-6-5-7-17(14-16)24(25)26/h1,5-7,13-14H,4,8-12H2,2H3
InChIKeyWWSLTAXEJLGCAC-UHFFFAOYSA-N
XLogP2.51
TPSA75.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(4-but-3-ynylpiperazin-1-yl)-6-methyl-2-pyridin-3-ylpyrimidine
CID 133276430
4-(4-cyclopentylpiperazin-1-yl)-6-methyl-2-(3-nitrophenyl)pyrimidine
CID 55827189
4-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-6-methyl-2-(3-nitrophenyl)pyrimidine
CID 78890425
4-(4-cyclohexyloxypiperidin-1-yl)-6-methyl-2-(3-nitrophenyl)pyrimidine
CID 133278366
4-methyl-6-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-(3-nitrophenyl)pyrimidine
CID 133300618
7-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]-1,4-dioxa-7-azaspiro[4.4]nonane
CID 133301932
2-(1H-indol-3-yl)-1-[4-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 55829289
4-(2-cyclobutylpyrrolidin-1-yl)-6-methyl-2-(3-nitrophenyl)pyrimidine
CID 133301674
N-[1-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]piperidin-4-yl]thiophene-3-carboxamide
CID 133273099
6-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]-2-(3-nitrophenyl)pyrimidin-4-amine
CID 55735395
6-methyl-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]-2-(3-nitrophenyl)pyrimidin-4-amine
CID 133296105
6-methyl-2-(3-nitrophenyl)pyrimidine-4-carbaldehyde
CID 62742267

Frequently Asked Questions

What is the IUPAC name of 4-(4-but-3-ynylpiperazin-1-yl)-6-methyl-2-(3-nitrophenyl)pyrimidine?
The IUPAC name of 4-(4-but-3-ynylpiperazin-1-yl)-6-methyl-2-(3-nitrophenyl)pyrimidine (CID 133305848) is 4-(4-but-3-ynylpiperazin-1-yl)-6-methyl-2-(3-nitrophenyl)pyrimidine.
What is the SMILES notation for 4-(4-but-3-ynylpiperazin-1-yl)-6-methyl-2-(3-nitrophenyl)pyrimidine?
The canonical SMILES for 4-(4-but-3-ynylpiperazin-1-yl)-6-methyl-2-(3-nitrophenyl)pyrimidine is C#CCCN1CCN(c2cc(C)nc(-c3cccc([N+](=O)[O-])c3)n2)CC1.
What is the InChIKey of 4-(4-but-3-ynylpiperazin-1-yl)-6-methyl-2-(3-nitrophenyl)pyrimidine?
The InChIKey is WWSLTAXEJLGCAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O2/c1-3-4-8-22-9-11-23(12-10-22)18-13-15(2)20-19(21-18)16-6-5-7-17(14-16)24(25)26/h1,5-7,13-14H,4,8-12H2,2H3.
What are the key properties of 4-(4-but-3-ynylpiperazin-1-yl)-6-methyl-2-(3-nitrophenyl)pyrimidine?
4-(4-but-3-ynylpiperazin-1-yl)-6-methyl-2-(3-nitrophenyl)pyrimidine has a molecular weight of 351.41 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-but-3-ynylpiperazin-1-yl)-6-methyl-2-(3-nitrophenyl)pyrimidine is sourced from PubChem (CID 133305848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).