2-nitro-4-(4-propylpiperidin-1-yl)pyrimidine

C12H18N4O2 — CID 123612621

IUPAC2-nitro-4-(4-propylpiperidin-1-yl)pyrimidine
SMILESCCCC1CCN(c2ccnc([N+](=O)[O-])n2)CC1
InChIInChI=1S/C12H18N4O2/c1-2-3-10-5-8-15(9-6-10)11-4-7-13-12(14-11)16(17)18/h4,7,10H,2-3,5-6,8-9H2,1H3
InChIKeyNEBCEAQCYJVCSP-UHFFFAOYSA-N
MW250.30 g/mol
LogP2.40
Rot. Bonds4

About 2-nitro-4-(4-propylpiperidin-1-yl)pyrimidine

2-nitro-4-(4-propylpiperidin-1-yl)pyrimidine (PubChem CID 123612621) has the molecular formula C12H18N4O2 and a molecular weight of 250.30 g/mol. Its IUPAC name is 2-nitro-4-(4-propylpiperidin-1-yl)pyrimidine.

Molecular Properties

Compound Name2-nitro-4-(4-propylpiperidin-1-yl)pyrimidine
PubChem CID123612621
Molecular FormulaC12H18N4O2
Molecular Weight250.30 g/mol
Exact Mass250.14
IUPAC Name2-nitro-4-(4-propylpiperidin-1-yl)pyrimidine
SMILESCCCC1CCN(c2ccnc([N+](=O)[O-])n2)CC1
InChIInChI=1S/C12H18N4O2/c1-2-3-10-5-8-15(9-6-10)11-4-7-13-12(14-11)16(17)18/h4,7,10H,2-3,5-6,8-9H2,1H3
InChIKeyNEBCEAQCYJVCSP-UHFFFAOYSA-N
XLogP2.40
TPSA72.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

2-fluoro-6-(4-propylpiperidin-1-yl)pyridine
CID 62205633
2-methyl-N-[[6-(4-propylpiperidin-1-yl)-2-pyridinyl]methyl]propan-2-amine
CID 62285028
1-(4-nitrophenyl)-4-propylazepane
CID 163444919
6-(4-propylpiperidin-1-yl)pyridine-3-carbaldehyde
CID 80632070
5-(chloromethyl)-2-(4-propylpiperidin-1-yl)pyridine
CID 62206468
6-[4-(2-aminoethyl)piperidin-1-yl]-3-nitropyridin-2-amine
CID 79816389
[6-(4-propylpiperidin-1-yl)-2-pyridinyl]hydrazine
CID 80908275
3-[1-(6-amino-5-nitro-2-pyridinyl)piperidin-4-yl]propanoic acid
CID 79826424
N-[[2-(4-propylpiperidin-1-yl)-4-pyridinyl]methyl]propan-1-amine
CID 62285719
[6-(4-propylpiperidin-1-yl)-3-pyridinyl]methanol
CID 62205775
1-(5-bromo-6-methyl-2-pyridinyl)-4-propylazepane
CID 114047629
N,N-dimethyl-2-[1-(5-nitro-2-pyridinyl)piperidin-4-yl]ethanamine
CID 59598057

Frequently Asked Questions

What is the IUPAC name of 2-nitro-4-(4-propylpiperidin-1-yl)pyrimidine?
The IUPAC name of 2-nitro-4-(4-propylpiperidin-1-yl)pyrimidine (CID 123612621) is 2-nitro-4-(4-propylpiperidin-1-yl)pyrimidine.
What is the SMILES notation for 2-nitro-4-(4-propylpiperidin-1-yl)pyrimidine?
The canonical SMILES for 2-nitro-4-(4-propylpiperidin-1-yl)pyrimidine is CCCC1CCN(c2ccnc([N+](=O)[O-])n2)CC1.
What is the InChIKey of 2-nitro-4-(4-propylpiperidin-1-yl)pyrimidine?
The InChIKey is NEBCEAQCYJVCSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2/c1-2-3-10-5-8-15(9-6-10)11-4-7-13-12(14-11)16(17)18/h4,7,10H,2-3,5-6,8-9H2,1H3.
What are the key properties of 2-nitro-4-(4-propylpiperidin-1-yl)pyrimidine?
2-nitro-4-(4-propylpiperidin-1-yl)pyrimidine has a molecular weight of 250.30 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-4-(4-propylpiperidin-1-yl)pyrimidine is sourced from PubChem (CID 123612621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).