6-chloro-N-(4-imidazol-1-ylbutyl)-2-methylsulfanylpyrimidin-4-amine

C12H16ClN5S — CID 80547015

IUPAC6-chloro-N-(4-imidazol-1-ylbutyl)-2-methylsulfanylpyrimidin-4-amine
SMILESCSc1nc(Cl)cc(NCCCCn2ccnc2)n1
InChIInChI=1S/C12H16ClN5S/c1-19-12-16-10(13)8-11(17-12)15-4-2-3-6-18-7-5-14-9-18/h5,7-9H,2-4,6H2,1H3,(H,15,16,17)
InChIKeyPCEIJVGIWMQCSU-UHFFFAOYSA-N
MW297.82 g/mol
LogP2.94
Rot. Bonds7

About 6-chloro-N-(4-imidazol-1-ylbutyl)-2-methylsulfanylpyrimidin-4-amine

6-chloro-N-(4-imidazol-1-ylbutyl)-2-methylsulfanylpyrimidin-4-amine (PubChem CID 80547015) has the molecular formula C12H16ClN5S and a molecular weight of 297.82 g/mol. Its IUPAC name is 6-chloro-N-(4-imidazol-1-ylbutyl)-2-methylsulfanylpyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-N-(4-imidazol-1-ylbutyl)-2-methylsulfanylpyrimidin-4-amine
PubChem CID80547015
Molecular FormulaC12H16ClN5S
Molecular Weight297.82 g/mol
Exact Mass297.08
IUPAC Name6-chloro-N-(4-imidazol-1-ylbutyl)-2-methylsulfanylpyrimidin-4-amine
SMILESCSc1nc(Cl)cc(NCCCCn2ccnc2)n1
InChIInChI=1S/C12H16ClN5S/c1-19-12-16-10(13)8-11(17-12)15-4-2-3-6-18-7-5-14-9-18/h5,7-9H,2-4,6H2,1H3,(H,15,16,17)
InChIKeyPCEIJVGIWMQCSU-UHFFFAOYSA-N
XLogP2.94
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.82
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-N-ethyl-4-N-(3-imidazol-1-ylpropyl)-2-methylsulfanylpyrimidine-4,6-diamine
CID 80753527
2-tert-butyl-6-chloro-N-(4-imidazol-1-ylbutyl)pyrimidin-4-amine
CID 80946117
4,6-dichloro-N-(4-imidazol-1-ylbutyl)-1,3,5-triazin-2-amine
CID 55124703
4-N-(3-imidazol-1-ylpropyl)-6-N,2-dimethylpyrimidine-4,6-diamine
CID 80753606
6-chloro-N-(2-imidazol-1-ylethyl)-2-(trifluoromethyl)pyrimidin-4-amine
CID 106767357
5-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]-2-methylpentan-1-ol
CID 106162555
5-N-(4-imidazol-1-ylbutyl)-4-methylsulfanyl-1,2-thiazole-3,5-diamine
CID 103360334
N-(3-imidazol-1-ylpropyl)-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-4-amine
CID 141086103
2-chloro-N-(4-imidazol-1-ylbutyl)-6-(methylamino)pyridine-4-carboxamide
CID 62173721
N-(3-imidazol-1-ylpropyl)-1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine
CID 142715204
2-amino-6-chloro-N-(3-imidazol-1-ylpropyl)pyridine-4-carboxamide
CID 55042022
6-chloro-N-(2-cyclopropylethyl)-2-methylsulfanylpyrimidin-4-amine
CID 80547230

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(4-imidazol-1-ylbutyl)-2-methylsulfanylpyrimidin-4-amine?
The IUPAC name of 6-chloro-N-(4-imidazol-1-ylbutyl)-2-methylsulfanylpyrimidin-4-amine (CID 80547015) is 6-chloro-N-(4-imidazol-1-ylbutyl)-2-methylsulfanylpyrimidin-4-amine.
What is the SMILES notation for 6-chloro-N-(4-imidazol-1-ylbutyl)-2-methylsulfanylpyrimidin-4-amine?
The canonical SMILES for 6-chloro-N-(4-imidazol-1-ylbutyl)-2-methylsulfanylpyrimidin-4-amine is CSc1nc(Cl)cc(NCCCCn2ccnc2)n1.
What is the InChIKey of 6-chloro-N-(4-imidazol-1-ylbutyl)-2-methylsulfanylpyrimidin-4-amine?
The InChIKey is PCEIJVGIWMQCSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN5S/c1-19-12-16-10(13)8-11(17-12)15-4-2-3-6-18-7-5-14-9-18/h5,7-9H,2-4,6H2,1H3,(H,15,16,17).
What are the key properties of 6-chloro-N-(4-imidazol-1-ylbutyl)-2-methylsulfanylpyrimidin-4-amine?
6-chloro-N-(4-imidazol-1-ylbutyl)-2-methylsulfanylpyrimidin-4-amine has a molecular weight of 297.82 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(4-imidazol-1-ylbutyl)-2-methylsulfanylpyrimidin-4-amine is sourced from PubChem (CID 80547015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).