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

C12H19Br2N3O3 — CID 139702930

IUPAC2-[dibromo(nitro)methyl]-6-methyl-1-[(5-methyloxolan-3-yl)methyl]-5,6-dihydro-4H-pyrimidine
SMILESCC1CC(CN2C(C(Br)(Br)[N+](=O)[O-])=NCCC2C)CO1
InChIInChI=1S/C12H19Br2N3O3/c1-8-3-4-15-11(12(13,14)17(18)19)16(8)6-10-5-9(2)20-7-10/h8-10H,3-7H2,1-2H3
InChIKeyDNPSOGXSWRDKNK-UHFFFAOYSA-N
MW413.11 g/mol
LogP2.62
Rot. Bonds4

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

2-[dibromo(nitro)methyl]-6-methyl-1-[(5-methyloxolan-3-yl)methyl]-5,6-dihydro-4H-pyrimidine (PubChem CID 139702930) has the molecular formula C12H19Br2N3O3 and a molecular weight of 413.11 g/mol. Its IUPAC name is 2-[dibromo(nitro)methyl]-6-methyl-1-[(5-methyloxolan-3-yl)methyl]-5,6-dihydro-4H-pyrimidine.

Molecular Properties

Compound Name2-[dibromo(nitro)methyl]-6-methyl-1-[(5-methyloxolan-3-yl)methyl]-5,6-dihydro-4H-pyrimidine
PubChem CID139702930
Molecular FormulaC12H19Br2N3O3
Molecular Weight413.11 g/mol
Exact Mass410.98
IUPAC Name2-[dibromo(nitro)methyl]-6-methyl-1-[(5-methyloxolan-3-yl)methyl]-5,6-dihydro-4H-pyrimidine
SMILESCC1CC(CN2C(C(Br)(Br)[N+](=O)[O-])=NCCC2C)CO1
InChIInChI=1S/C12H19Br2N3O3/c1-8-3-4-15-11(12(13,14)17(18)19)16(8)6-10-5-9(2)20-7-10/h8-10H,3-7H2,1-2H3
InChIKeyDNPSOGXSWRDKNK-UHFFFAOYSA-N
XLogP2.62
TPSA67.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.11
LogP ≤ 52.62
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[dibromo(nitro)methyl]-6-methyl-1-[(5-methyloxolan-3-yl)methyl]-5,6-dihydro-4H-pyrimidine?
The IUPAC name of 2-[dibromo(nitro)methyl]-6-methyl-1-[(5-methyloxolan-3-yl)methyl]-5,6-dihydro-4H-pyrimidine (CID 139702930) is 2-[dibromo(nitro)methyl]-6-methyl-1-[(5-methyloxolan-3-yl)methyl]-5,6-dihydro-4H-pyrimidine.
What is the SMILES notation for 2-[dibromo(nitro)methyl]-6-methyl-1-[(5-methyloxolan-3-yl)methyl]-5,6-dihydro-4H-pyrimidine?
The canonical SMILES for 2-[dibromo(nitro)methyl]-6-methyl-1-[(5-methyloxolan-3-yl)methyl]-5,6-dihydro-4H-pyrimidine is CC1CC(CN2C(C(Br)(Br)[N+](=O)[O-])=NCCC2C)CO1.
What is the InChIKey of 2-[dibromo(nitro)methyl]-6-methyl-1-[(5-methyloxolan-3-yl)methyl]-5,6-dihydro-4H-pyrimidine?
The InChIKey is DNPSOGXSWRDKNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19Br2N3O3/c1-8-3-4-15-11(12(13,14)17(18)19)16(8)6-10-5-9(2)20-7-10/h8-10H,3-7H2,1-2H3.
What are the key properties of 2-[dibromo(nitro)methyl]-6-methyl-1-[(5-methyloxolan-3-yl)methyl]-5,6-dihydro-4H-pyrimidine?
2-[dibromo(nitro)methyl]-6-methyl-1-[(5-methyloxolan-3-yl)methyl]-5,6-dihydro-4H-pyrimidine has a molecular weight of 413.11 g/mol, XLogP of 2.62, 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]-6-methyl-1-[(5-methyloxolan-3-yl)methyl]-5,6-dihydro-4H-pyrimidine is sourced from PubChem (CID 139702930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).