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

C20H25N5O2 — CID 55827189

IUPAC4-(4-cyclopentylpiperazin-1-yl)-6-methyl-2-(3-nitrophenyl)pyrimidine
SMILESCc1cc(N2CCN(C3CCCC3)CC2)nc(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C20H25N5O2/c1-15-13-19(24-11-9-23(10-12-24)17-6-2-3-7-17)22-20(21-15)16-5-4-8-18(14-16)25(26)27/h4-5,8,13-14,17H,2-3,6-7,9-12H2,1H3
InChIKeyBSRAGDGNACGPAI-UHFFFAOYSA-N
MW367.45 g/mol
LogP3.42
Rot. Bonds4

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

4-(4-cyclopentylpiperazin-1-yl)-6-methyl-2-(3-nitrophenyl)pyrimidine (PubChem CID 55827189) has the molecular formula C20H25N5O2 and a molecular weight of 367.45 g/mol. Its IUPAC name is 4-(4-cyclopentylpiperazin-1-yl)-6-methyl-2-(3-nitrophenyl)pyrimidine.

Molecular Properties

Compound Name4-(4-cyclopentylpiperazin-1-yl)-6-methyl-2-(3-nitrophenyl)pyrimidine
PubChem CID55827189
Molecular FormulaC20H25N5O2
Molecular Weight367.45 g/mol
Exact Mass367.20
IUPAC Name4-(4-cyclopentylpiperazin-1-yl)-6-methyl-2-(3-nitrophenyl)pyrimidine
SMILESCc1cc(N2CCN(C3CCCC3)CC2)nc(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C20H25N5O2/c1-15-13-19(24-11-9-23(10-12-24)17-6-2-3-7-17)22-20(21-15)16-5-4-8-18(14-16)25(26)27/h4-5,8,13-14,17H,2-3,6-7,9-12H2,1H3
InChIKeyBSRAGDGNACGPAI-UHFFFAOYSA-N
XLogP3.42
TPSA75.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.42
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'}

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Related Compounds

4-(4-cyclohexyloxypiperidin-1-yl)-6-methyl-2-(3-nitrophenyl)pyrimidine
CID 133278366
4-(4-but-3-ynylpiperazin-1-yl)-6-methyl-2-(3-nitrophenyl)pyrimidine
CID 133305848
4-methyl-6-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-(3-nitrophenyl)pyrimidine
CID 133300618
4-(2-cyclobutylpyrrolidin-1-yl)-6-methyl-2-(3-nitrophenyl)pyrimidine
CID 133301674
4-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-6-methyl-2-(3-nitrophenyl)pyrimidine
CID 78890425
7-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]-1,4-dioxa-7-azaspiro[4.4]nonane
CID 133301932
N-[1-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]piperidin-4-yl]thiophene-3-carboxamide
CID 133273099
3-(4-cyclopropylpiperazin-1-yl)-6-(3-nitrophenyl)pyridazine
CID 58006601
2-(1H-indol-3-yl)-1-[4-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 55829289
6-methyl-N-(1-methylsulfonylpiperidin-3-yl)-2-(3-nitrophenyl)pyrimidin-4-amine
CID 133274248
4-[(4-cyclohexylpiperazin-1-yl)methyl]-2-(3-nitrophenyl)-1,3-oxazole
CID 73387383
6-methyl-2-(3-nitrophenyl)-N-[(1-propan-2-ylpiperidin-3-yl)methyl]pyrimidin-4-amine
CID 133305893

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyclopentylpiperazin-1-yl)-6-methyl-2-(3-nitrophenyl)pyrimidine?
The IUPAC name of 4-(4-cyclopentylpiperazin-1-yl)-6-methyl-2-(3-nitrophenyl)pyrimidine (CID 55827189) is 4-(4-cyclopentylpiperazin-1-yl)-6-methyl-2-(3-nitrophenyl)pyrimidine.
What is the SMILES notation for 4-(4-cyclopentylpiperazin-1-yl)-6-methyl-2-(3-nitrophenyl)pyrimidine?
The canonical SMILES for 4-(4-cyclopentylpiperazin-1-yl)-6-methyl-2-(3-nitrophenyl)pyrimidine is Cc1cc(N2CCN(C3CCCC3)CC2)nc(-c2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of 4-(4-cyclopentylpiperazin-1-yl)-6-methyl-2-(3-nitrophenyl)pyrimidine?
The InChIKey is BSRAGDGNACGPAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O2/c1-15-13-19(24-11-9-23(10-12-24)17-6-2-3-7-17)22-20(21-15)16-5-4-8-18(14-16)25(26)27/h4-5,8,13-14,17H,2-3,6-7,9-12H2,1H3.
What are the key properties of 4-(4-cyclopentylpiperazin-1-yl)-6-methyl-2-(3-nitrophenyl)pyrimidine?
4-(4-cyclopentylpiperazin-1-yl)-6-methyl-2-(3-nitrophenyl)pyrimidine has a molecular weight of 367.45 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyclopentylpiperazin-1-yl)-6-methyl-2-(3-nitrophenyl)pyrimidine is sourced from PubChem (CID 55827189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).