1-(6-chloro-3-methyl-2-pyridinyl)-2-(nitromethyl)-5,6-dihydro-4H-pyrimidine

C11H13ClN4O2 — CID 123904253

IUPAC1-(6-chloro-3-methyl-2-pyridinyl)-2-(nitromethyl)-5,6-dihydro-4H-pyrimidine
SMILESCc1ccc(Cl)nc1N1CCCN=C1C[N+](=O)[O-]
InChIInChI=1S/C11H13ClN4O2/c1-8-3-4-9(12)14-11(8)15-6-2-5-13-10(15)7-16(17)18/h3-4H,2,5-7H2,1H3
InChIKeyAOGBGEWFMZZJPJ-UHFFFAOYSA-N
MW268.70 g/mol
LogP1.93
Rot. Bonds3

About 1-(6-chloro-3-methyl-2-pyridinyl)-2-(nitromethyl)-5,6-dihydro-4H-pyrimidine

1-(6-chloro-3-methyl-2-pyridinyl)-2-(nitromethyl)-5,6-dihydro-4H-pyrimidine (PubChem CID 123904253) has the molecular formula C11H13ClN4O2 and a molecular weight of 268.70 g/mol. Its IUPAC name is 1-(6-chloro-3-methyl-2-pyridinyl)-2-(nitromethyl)-5,6-dihydro-4H-pyrimidine.

Molecular Properties

Compound Name1-(6-chloro-3-methyl-2-pyridinyl)-2-(nitromethyl)-5,6-dihydro-4H-pyrimidine
PubChem CID123904253
Molecular FormulaC11H13ClN4O2
Molecular Weight268.70 g/mol
Exact Mass268.07
IUPAC Name1-(6-chloro-3-methyl-2-pyridinyl)-2-(nitromethyl)-5,6-dihydro-4H-pyrimidine
SMILESCc1ccc(Cl)nc1N1CCCN=C1C[N+](=O)[O-]
InChIInChI=1S/C11H13ClN4O2/c1-8-3-4-9(12)14-11(8)15-6-2-5-13-10(15)7-16(17)18/h3-4H,2,5-7H2,1H3
InChIKeyAOGBGEWFMZZJPJ-UHFFFAOYSA-N
XLogP1.93
TPSA71.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.70
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-3-methyl-2-pyridinyl)-2-(nitromethyl)-5,6-dihydro-4H-pyrimidine?
The IUPAC name of 1-(6-chloro-3-methyl-2-pyridinyl)-2-(nitromethyl)-5,6-dihydro-4H-pyrimidine (CID 123904253) is 1-(6-chloro-3-methyl-2-pyridinyl)-2-(nitromethyl)-5,6-dihydro-4H-pyrimidine.
What is the SMILES notation for 1-(6-chloro-3-methyl-2-pyridinyl)-2-(nitromethyl)-5,6-dihydro-4H-pyrimidine?
The canonical SMILES for 1-(6-chloro-3-methyl-2-pyridinyl)-2-(nitromethyl)-5,6-dihydro-4H-pyrimidine is Cc1ccc(Cl)nc1N1CCCN=C1C[N+](=O)[O-].
What is the InChIKey of 1-(6-chloro-3-methyl-2-pyridinyl)-2-(nitromethyl)-5,6-dihydro-4H-pyrimidine?
The InChIKey is AOGBGEWFMZZJPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN4O2/c1-8-3-4-9(12)14-11(8)15-6-2-5-13-10(15)7-16(17)18/h3-4H,2,5-7H2,1H3.
What are the key properties of 1-(6-chloro-3-methyl-2-pyridinyl)-2-(nitromethyl)-5,6-dihydro-4H-pyrimidine?
1-(6-chloro-3-methyl-2-pyridinyl)-2-(nitromethyl)-5,6-dihydro-4H-pyrimidine has a molecular weight of 268.70 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-3-methyl-2-pyridinyl)-2-(nitromethyl)-5,6-dihydro-4H-pyrimidine is sourced from PubChem (CID 123904253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).