2-[dibromo(nitro)methyl]-1-[(5-methyloxolan-3-yl)methyl]-5,6-dihydro-4H-pyrimidine

C11H17Br2N3O3 — CID 139702931

IUPAC2-[dibromo(nitro)methyl]-1-[(5-methyloxolan-3-yl)methyl]-5,6-dihydro-4H-pyrimidine
SMILESCC1CC(CN2CCCN=C2C(Br)(Br)[N+](=O)[O-])CO1
InChIInChI=1S/C11H17Br2N3O3/c1-8-5-9(7-19-8)6-15-4-2-3-14-10(15)11(12,13)16(17)18/h8-9H,2-7H2,1H3
InChIKeyLPNIIIWFQSSEHV-UHFFFAOYSA-N
MW399.08 g/mol
LogP2.24
Rot. Bonds4

About 2-[dibromo(nitro)methyl]-1-[(5-methyloxolan-3-yl)methyl]-5,6-dihydro-4H-pyrimidine

2-[dibromo(nitro)methyl]-1-[(5-methyloxolan-3-yl)methyl]-5,6-dihydro-4H-pyrimidine (PubChem CID 139702931) has the molecular formula C11H17Br2N3O3 and a molecular weight of 399.08 g/mol. Its IUPAC name is 2-[dibromo(nitro)methyl]-1-[(5-methyloxolan-3-yl)methyl]-5,6-dihydro-4H-pyrimidine.

Molecular Properties

Compound Name2-[dibromo(nitro)methyl]-1-[(5-methyloxolan-3-yl)methyl]-5,6-dihydro-4H-pyrimidine
PubChem CID139702931
Molecular FormulaC11H17Br2N3O3
Molecular Weight399.08 g/mol
Exact Mass396.96
IUPAC Name2-[dibromo(nitro)methyl]-1-[(5-methyloxolan-3-yl)methyl]-5,6-dihydro-4H-pyrimidine
SMILESCC1CC(CN2CCCN=C2C(Br)(Br)[N+](=O)[O-])CO1
InChIInChI=1S/C11H17Br2N3O3/c1-8-5-9(7-19-8)6-15-4-2-3-14-10(15)11(12,13)16(17)18/h8-9H,2-7H2,1H3
InChIKeyLPNIIIWFQSSEHV-UHFFFAOYSA-N
XLogP2.24
TPSA67.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.08
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[dibromo(nitro)methyl]-1-[(5-methyloxolan-3-yl)methyl]-5,6-dihydro-4H-pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[dibromo(nitro)methyl]-1-[(5-methyloxolan-3-yl)methyl]-5,6-dihydro-4H-pyrimidine?
The IUPAC name of 2-[dibromo(nitro)methyl]-1-[(5-methyloxolan-3-yl)methyl]-5,6-dihydro-4H-pyrimidine (CID 139702931) is 2-[dibromo(nitro)methyl]-1-[(5-methyloxolan-3-yl)methyl]-5,6-dihydro-4H-pyrimidine.
What is the SMILES notation for 2-[dibromo(nitro)methyl]-1-[(5-methyloxolan-3-yl)methyl]-5,6-dihydro-4H-pyrimidine?
The canonical SMILES for 2-[dibromo(nitro)methyl]-1-[(5-methyloxolan-3-yl)methyl]-5,6-dihydro-4H-pyrimidine is CC1CC(CN2CCCN=C2C(Br)(Br)[N+](=O)[O-])CO1.
What is the InChIKey of 2-[dibromo(nitro)methyl]-1-[(5-methyloxolan-3-yl)methyl]-5,6-dihydro-4H-pyrimidine?
The InChIKey is LPNIIIWFQSSEHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17Br2N3O3/c1-8-5-9(7-19-8)6-15-4-2-3-14-10(15)11(12,13)16(17)18/h8-9H,2-7H2,1H3.
What are the key properties of 2-[dibromo(nitro)methyl]-1-[(5-methyloxolan-3-yl)methyl]-5,6-dihydro-4H-pyrimidine?
2-[dibromo(nitro)methyl]-1-[(5-methyloxolan-3-yl)methyl]-5,6-dihydro-4H-pyrimidine has a molecular weight of 399.08 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[dibromo(nitro)methyl]-1-[(5-methyloxolan-3-yl)methyl]-5,6-dihydro-4H-pyrimidine is sourced from PubChem (CID 139702931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).