N-(5-bromo-4-methylpyrimidin-2-yl)-2-cyclopropyl-4-isocyano-1,3-thiazol-5-amine

C12H10BrN5S — CID 159132271

IUPACN-(5-bromo-4-methylpyrimidin-2-yl)-2-cyclopropyl-4-isocyano-1,3-thiazol-5-amine
SMILES[C-]#[N+]c1nc(C2CC2)sc1Nc1ncc(Br)c(C)n1
InChIInChI=1S/C12H10BrN5S/c1-6-8(13)5-15-12(16-6)18-11-9(14-2)17-10(19-11)7-3-4-7/h5,7H,3-4H2,1H3,(H,15,16,18)
InChIKeyQCOFOWYFMKYBLF-UHFFFAOYSA-N
MW336.22 g/mol
LogP4.18
Rot. Bonds3

About N-(5-bromo-4-methylpyrimidin-2-yl)-2-cyclopropyl-4-isocyano-1,3-thiazol-5-amine

N-(5-bromo-4-methylpyrimidin-2-yl)-2-cyclopropyl-4-isocyano-1,3-thiazol-5-amine (PubChem CID 159132271) has the molecular formula C12H10BrN5S and a molecular weight of 336.22 g/mol. Its IUPAC name is N-(5-bromo-4-methylpyrimidin-2-yl)-2-cyclopropyl-4-isocyano-1,3-thiazol-5-amine.

Molecular Properties

Compound NameN-(5-bromo-4-methylpyrimidin-2-yl)-2-cyclopropyl-4-isocyano-1,3-thiazol-5-amine
PubChem CID159132271
Molecular FormulaC12H10BrN5S
Molecular Weight336.22 g/mol
Exact Mass334.98
IUPAC NameN-(5-bromo-4-methylpyrimidin-2-yl)-2-cyclopropyl-4-isocyano-1,3-thiazol-5-amine
SMILES[C-]#[N+]c1nc(C2CC2)sc1Nc1ncc(Br)c(C)n1
InChIInChI=1S/C12H10BrN5S/c1-6-8(13)5-15-12(16-6)18-11-9(14-2)17-10(19-11)7-3-4-7/h5,7H,3-4H2,1H3,(H,15,16,18)
InChIKeyQCOFOWYFMKYBLF-UHFFFAOYSA-N
XLogP4.18
TPSA55.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.22
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-4-methylpyrimidin-2-yl)-2-cyclopropyl-4-isocyano-1,3-thiazol-5-amine?
The IUPAC name of N-(5-bromo-4-methylpyrimidin-2-yl)-2-cyclopropyl-4-isocyano-1,3-thiazol-5-amine (CID 159132271) is N-(5-bromo-4-methylpyrimidin-2-yl)-2-cyclopropyl-4-isocyano-1,3-thiazol-5-amine.
What is the SMILES notation for N-(5-bromo-4-methylpyrimidin-2-yl)-2-cyclopropyl-4-isocyano-1,3-thiazol-5-amine?
The canonical SMILES for N-(5-bromo-4-methylpyrimidin-2-yl)-2-cyclopropyl-4-isocyano-1,3-thiazol-5-amine is [C-]#[N+]c1nc(C2CC2)sc1Nc1ncc(Br)c(C)n1.
What is the InChIKey of N-(5-bromo-4-methylpyrimidin-2-yl)-2-cyclopropyl-4-isocyano-1,3-thiazol-5-amine?
The InChIKey is QCOFOWYFMKYBLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN5S/c1-6-8(13)5-15-12(16-6)18-11-9(14-2)17-10(19-11)7-3-4-7/h5,7H,3-4H2,1H3,(H,15,16,18).
What are the key properties of N-(5-bromo-4-methylpyrimidin-2-yl)-2-cyclopropyl-4-isocyano-1,3-thiazol-5-amine?
N-(5-bromo-4-methylpyrimidin-2-yl)-2-cyclopropyl-4-isocyano-1,3-thiazol-5-amine has a molecular weight of 336.22 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-4-methylpyrimidin-2-yl)-2-cyclopropyl-4-isocyano-1,3-thiazol-5-amine is sourced from PubChem (CID 159132271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).