4-bromo-2-propan-2-yl-4H-pyrido[1,2-a]pyrimidine

C11H13BrN2 — CID 167404788

IUPAC4-bromo-2-propan-2-yl-4H-pyrido[1,2-a]pyrimidine
SMILESCC(C)C1=CC(Br)N2C=CC=CC2=N1
InChIInChI=1S/C11H13BrN2/c1-8(2)9-7-10(12)14-6-4-3-5-11(14)13-9/h3-8,10H,1-2H3
InChIKeyRKVZNIUVEFQFSC-UHFFFAOYSA-N
MW253.14 g/mol
LogP3.04
Rot. Bonds1

About 4-bromo-2-propan-2-yl-4H-pyrido[1,2-a]pyrimidine

4-bromo-2-propan-2-yl-4H-pyrido[1,2-a]pyrimidine (PubChem CID 167404788) has the molecular formula C11H13BrN2 and a molecular weight of 253.14 g/mol. Its IUPAC name is 4-bromo-2-propan-2-yl-4H-pyrido[1,2-a]pyrimidine.

Molecular Properties

Compound Name4-bromo-2-propan-2-yl-4H-pyrido[1,2-a]pyrimidine
PubChem CID167404788
Molecular FormulaC11H13BrN2
Molecular Weight253.14 g/mol
Exact Mass252.03
IUPAC Name4-bromo-2-propan-2-yl-4H-pyrido[1,2-a]pyrimidine
SMILESCC(C)C1=CC(Br)N2C=CC=CC2=N1
InChIInChI=1S/C11H13BrN2/c1-8(2)9-7-10(12)14-6-4-3-5-11(14)13-9/h3-8,10H,1-2H3
InChIKeyRKVZNIUVEFQFSC-UHFFFAOYSA-N
XLogP3.04
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.14
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

2,3-Dimethyl-4-methylidenepyrido[1,2-a]pyrimidine
CID 54479691
3-bromo-2-butyl-4H-pyrido[1,2-a]pyrimidine
CID 141214894
2-(1-bromopropyl)-6-methyl-4H-pyrido[1,2-a]pyrimidine
CID 141286821
3-bromo-2-methyl-4H-pyrido[1,2-a]pyrimidine
CID 141326782
(4E)-2-methyl-4-propylidenepyrido[1,2-a]pyrimidine
CID 141845019
2,6,8-trimethyl-2H-pyrido[1,2-a]pyrimidine
CID 143169040
3-Methyl-4-methylidenepyrido[1,2-a]pyrimidine
CID 143654875
1-ethenyl-N-methyl-6-propan-2-ylpyridin-2-imine
CID 153553413
7-methyl-4H-pyrido[1,2-a]pyrimidine
CID 155475393
2,3,8-Trimethyl-4-methylidenepyrido[1,2-a]pyrimidine
CID 156436742
N,5-dimethyl-1-prop-1-en-2-ylpyridin-2-imine
CID 166460777
3-methyl-6-propan-2-yl-2H-pyrido[1,2-a]pyrimidine
CID 166819117

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-propan-2-yl-4H-pyrido[1,2-a]pyrimidine?
The IUPAC name of 4-bromo-2-propan-2-yl-4H-pyrido[1,2-a]pyrimidine (CID 167404788) is 4-bromo-2-propan-2-yl-4H-pyrido[1,2-a]pyrimidine.
What is the SMILES notation for 4-bromo-2-propan-2-yl-4H-pyrido[1,2-a]pyrimidine?
The canonical SMILES for 4-bromo-2-propan-2-yl-4H-pyrido[1,2-a]pyrimidine is CC(C)C1=CC(Br)N2C=CC=CC2=N1.
What is the InChIKey of 4-bromo-2-propan-2-yl-4H-pyrido[1,2-a]pyrimidine?
The InChIKey is RKVZNIUVEFQFSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2/c1-8(2)9-7-10(12)14-6-4-3-5-11(14)13-9/h3-8,10H,1-2H3.
What are the key properties of 4-bromo-2-propan-2-yl-4H-pyrido[1,2-a]pyrimidine?
4-bromo-2-propan-2-yl-4H-pyrido[1,2-a]pyrimidine has a molecular weight of 253.14 g/mol, XLogP of 3.04, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-propan-2-yl-4H-pyrido[1,2-a]pyrimidine is sourced from PubChem (CID 167404788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).