2-(1-bromopropyl)-3-iodo-6-methyl-4H-pyrido[1,2-a]pyrimidine

C12H14BrIN2 — CID 141286843

IUPAC2-(1-bromopropyl)-3-iodo-6-methyl-4H-pyrido[1,2-a]pyrimidine
SMILESCCC(Br)C1=C(I)CN2C(C)=CC=CC2=N1
InChIInChI=1S/C12H14BrIN2/c1-3-9(13)12-10(14)7-16-8(2)5-4-6-11(16)15-12/h4-6,9H,3,7H2,1-2H3
InChIKeyPXVORFBMHWQONI-UHFFFAOYSA-N
MW393.07 g/mol
LogP3.99
Rot. Bonds2

About 2-(1-bromopropyl)-3-iodo-6-methyl-4H-pyrido[1,2-a]pyrimidine

2-(1-bromopropyl)-3-iodo-6-methyl-4H-pyrido[1,2-a]pyrimidine (PubChem CID 141286843) has the molecular formula C12H14BrIN2 and a molecular weight of 393.07 g/mol. Its IUPAC name is 2-(1-bromopropyl)-3-iodo-6-methyl-4H-pyrido[1,2-a]pyrimidine.

Molecular Properties

Compound Name2-(1-bromopropyl)-3-iodo-6-methyl-4H-pyrido[1,2-a]pyrimidine
PubChem CID141286843
Molecular FormulaC12H14BrIN2
Molecular Weight393.07 g/mol
Exact Mass391.94
IUPAC Name2-(1-bromopropyl)-3-iodo-6-methyl-4H-pyrido[1,2-a]pyrimidine
SMILESCCC(Br)C1=C(I)CN2C(C)=CC=CC2=N1
InChIInChI=1S/C12H14BrIN2/c1-3-9(13)12-10(14)7-16-8(2)5-4-6-11(16)15-12/h4-6,9H,3,7H2,1-2H3
InChIKeyPXVORFBMHWQONI-UHFFFAOYSA-N
XLogP3.99
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.07
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

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

Frequently Asked Questions

What is the IUPAC name of 2-(1-bromopropyl)-3-iodo-6-methyl-4H-pyrido[1,2-a]pyrimidine?
The IUPAC name of 2-(1-bromopropyl)-3-iodo-6-methyl-4H-pyrido[1,2-a]pyrimidine (CID 141286843) is 2-(1-bromopropyl)-3-iodo-6-methyl-4H-pyrido[1,2-a]pyrimidine.
What is the SMILES notation for 2-(1-bromopropyl)-3-iodo-6-methyl-4H-pyrido[1,2-a]pyrimidine?
The canonical SMILES for 2-(1-bromopropyl)-3-iodo-6-methyl-4H-pyrido[1,2-a]pyrimidine is CCC(Br)C1=C(I)CN2C(C)=CC=CC2=N1.
What is the InChIKey of 2-(1-bromopropyl)-3-iodo-6-methyl-4H-pyrido[1,2-a]pyrimidine?
The InChIKey is PXVORFBMHWQONI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrIN2/c1-3-9(13)12-10(14)7-16-8(2)5-4-6-11(16)15-12/h4-6,9H,3,7H2,1-2H3.
What are the key properties of 2-(1-bromopropyl)-3-iodo-6-methyl-4H-pyrido[1,2-a]pyrimidine?
2-(1-bromopropyl)-3-iodo-6-methyl-4H-pyrido[1,2-a]pyrimidine has a molecular weight of 393.07 g/mol, XLogP of 3.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-bromopropyl)-3-iodo-6-methyl-4H-pyrido[1,2-a]pyrimidine is sourced from PubChem (CID 141286843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).