2-(imidazo[1,2-a]pyrimidin-2-ylmethylsulfanyl)aniline

C13H12N4S — CID 693030

IUPAC2-(imidazo[1,2-a]pyrimidin-2-ylmethylsulfanyl)aniline
SMILESNc1ccccc1SCc1cn2cccnc2n1
InChIInChI=1S/C13H12N4S/c14-11-4-1-2-5-12(11)18-9-10-8-17-7-3-6-15-13(17)16-10/h1-8H,9,14H2
InChIKeyGCCNLACCKVPIIY-UHFFFAOYSA-N
MW256.33 g/mol
LogP2.60
Rot. Bonds3

About 2-(imidazo[1,2-a]pyrimidin-2-ylmethylsulfanyl)aniline

2-(imidazo[1,2-a]pyrimidin-2-ylmethylsulfanyl)aniline (PubChem CID 693030) has the molecular formula C13H12N4S and a molecular weight of 256.33 g/mol. Its IUPAC name is 2-(imidazo[1,2-a]pyrimidin-2-ylmethylsulfanyl)aniline.

Molecular Properties

Compound Name2-(imidazo[1,2-a]pyrimidin-2-ylmethylsulfanyl)aniline
PubChem CID693030
Molecular FormulaC13H12N4S
Molecular Weight256.33 g/mol
Exact Mass256.08
IUPAC Name2-(imidazo[1,2-a]pyrimidin-2-ylmethylsulfanyl)aniline
SMILESNc1ccccc1SCc1cn2cccnc2n1
InChIInChI=1S/C13H12N4S/c14-11-4-1-2-5-12(11)18-9-10-8-17-7-3-6-15-13(17)16-10/h1-8H,9,14H2
InChIKeyGCCNLACCKVPIIY-UHFFFAOYSA-N
XLogP2.60
TPSA56.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(imidazo[1,2-a]pyrimidin-2-ylmethylsulfanyl)-5-methylaniline
CID 43302389
3-fluoro-4-(imidazo[1,2-a]pyrimidin-2-ylmethylsulfanyl)aniline
CID 43303479
3-(imidazo[1,2-a]pyrimidin-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine
CID 43213368
2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine
CID 700171
4-(imidazo[1,2-a]pyrimidin-2-ylmethylsulfanyl)quinazoline
CID 2997679
[5-(imidazo[1,2-a]pyrimidin-2-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]methanamine
CID 102630146
3-(imidazo[1,2-a]pyrimidin-2-ylmethylsulfanyl)butan-1-amine
CID 66228154
2-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine
CID 20787304
2-[4-(imidazo[1,2-a]pyrimidin-2-ylmethylsulfanyl)phenyl]acetic acid
CID 64929348
2-imidazo[1,2-a]pyrimidin-2-ylethanamine;hydrobromide
CID 71756465
2-(imidazo[1,2-a]pyrimidin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-5-amine
CID 61013944
[4-cyclopropyl-5-(imidazo[1,2-a]pyrimidin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
CID 63314468

Frequently Asked Questions

What is the IUPAC name of 2-(imidazo[1,2-a]pyrimidin-2-ylmethylsulfanyl)aniline?
The IUPAC name of 2-(imidazo[1,2-a]pyrimidin-2-ylmethylsulfanyl)aniline (CID 693030) is 2-(imidazo[1,2-a]pyrimidin-2-ylmethylsulfanyl)aniline.
What is the SMILES notation for 2-(imidazo[1,2-a]pyrimidin-2-ylmethylsulfanyl)aniline?
The canonical SMILES for 2-(imidazo[1,2-a]pyrimidin-2-ylmethylsulfanyl)aniline is Nc1ccccc1SCc1cn2cccnc2n1.
What is the InChIKey of 2-(imidazo[1,2-a]pyrimidin-2-ylmethylsulfanyl)aniline?
The InChIKey is GCCNLACCKVPIIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4S/c14-11-4-1-2-5-12(11)18-9-10-8-17-7-3-6-15-13(17)16-10/h1-8H,9,14H2.
What are the key properties of 2-(imidazo[1,2-a]pyrimidin-2-ylmethylsulfanyl)aniline?
2-(imidazo[1,2-a]pyrimidin-2-ylmethylsulfanyl)aniline has a molecular weight of 256.33 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(imidazo[1,2-a]pyrimidin-2-ylmethylsulfanyl)aniline is sourced from PubChem (CID 693030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).