(6Z)-4-bromo-2-methyl-6-(5-methylidene-1,3-dioxolan-4-ylidene)-4,5-dihydro-1H-pyrimidine

C9H11BrN2O2 — CID 166889612

IUPAC(6Z)-4-bromo-2-methyl-6-(5-methylidene-1,3-dioxolan-4-ylidene)-4,5-dihydro-1H-pyrimidine
SMILESC=C1OCO/C1=C1/CC(Br)N=C(C)N1
InChIInChI=1S/C9H11BrN2O2/c1-5-9(14-4-13-5)7-3-8(10)12-6(2)11-7/h8H,1,3-4H2,2H3,(H,11,12)/b9-7-
InChIKeyTUOIVPMFVHSZPZ-CLFYSBASSA-N
MW259.10 g/mol
LogP1.85
Rot. Bonds

About (6Z)-4-bromo-2-methyl-6-(5-methylidene-1,3-dioxolan-4-ylidene)-4,5-dihydro-1H-pyrimidine

(6Z)-4-bromo-2-methyl-6-(5-methylidene-1,3-dioxolan-4-ylidene)-4,5-dihydro-1H-pyrimidine (PubChem CID 166889612) has the molecular formula C9H11BrN2O2 and a molecular weight of 259.10 g/mol. Its IUPAC name is (6Z)-4-bromo-2-methyl-6-(5-methylidene-1,3-dioxolan-4-ylidene)-4,5-dihydro-1H-pyrimidine.

Molecular Properties

Compound Name(6Z)-4-bromo-2-methyl-6-(5-methylidene-1,3-dioxolan-4-ylidene)-4,5-dihydro-1H-pyrimidine
PubChem CID166889612
Molecular FormulaC9H11BrN2O2
Molecular Weight259.10 g/mol
Exact Mass258.00
IUPAC Name(6Z)-4-bromo-2-methyl-6-(5-methylidene-1,3-dioxolan-4-ylidene)-4,5-dihydro-1H-pyrimidine
SMILESC=C1OCO/C1=C1/CC(Br)N=C(C)N1
InChIInChI=1S/C9H11BrN2O2/c1-5-9(14-4-13-5)7-3-8(10)12-6(2)11-7/h8H,1,3-4H2,2H3,(H,11,12)/b9-7-
InChIKeyTUOIVPMFVHSZPZ-CLFYSBASSA-N
XLogP1.85
TPSA42.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.10
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(6Z)-4-bromo-2-methyl-6-(3-methylidene-1,4-dioxan-2-ylidene)-4,5-dihydro-1H-pyrimidine
CID 166889792

Frequently Asked Questions

What is the IUPAC name of (6Z)-4-bromo-2-methyl-6-(5-methylidene-1,3-dioxolan-4-ylidene)-4,5-dihydro-1H-pyrimidine?
The IUPAC name of (6Z)-4-bromo-2-methyl-6-(5-methylidene-1,3-dioxolan-4-ylidene)-4,5-dihydro-1H-pyrimidine (CID 166889612) is (6Z)-4-bromo-2-methyl-6-(5-methylidene-1,3-dioxolan-4-ylidene)-4,5-dihydro-1H-pyrimidine.
What is the SMILES notation for (6Z)-4-bromo-2-methyl-6-(5-methylidene-1,3-dioxolan-4-ylidene)-4,5-dihydro-1H-pyrimidine?
The canonical SMILES for (6Z)-4-bromo-2-methyl-6-(5-methylidene-1,3-dioxolan-4-ylidene)-4,5-dihydro-1H-pyrimidine is C=C1OCO/C1=C1/CC(Br)N=C(C)N1.
What is the InChIKey of (6Z)-4-bromo-2-methyl-6-(5-methylidene-1,3-dioxolan-4-ylidene)-4,5-dihydro-1H-pyrimidine?
The InChIKey is TUOIVPMFVHSZPZ-CLFYSBASSA-N. The full InChI is InChI=1S/C9H11BrN2O2/c1-5-9(14-4-13-5)7-3-8(10)12-6(2)11-7/h8H,1,3-4H2,2H3,(H,11,12)/b9-7-.
What are the key properties of (6Z)-4-bromo-2-methyl-6-(5-methylidene-1,3-dioxolan-4-ylidene)-4,5-dihydro-1H-pyrimidine?
(6Z)-4-bromo-2-methyl-6-(5-methylidene-1,3-dioxolan-4-ylidene)-4,5-dihydro-1H-pyrimidine has a molecular weight of 259.10 g/mol, XLogP of 1.85, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-4-bromo-2-methyl-6-(5-methylidene-1,3-dioxolan-4-ylidene)-4,5-dihydro-1H-pyrimidine is sourced from PubChem (CID 166889612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).