4-methyl-6-[3-(2-phenoxyethylsulfanyl)diazirin-1-yl]pyrimidin-2-amine

C14H15N5OS — CID 27377839

IUPAC4-methyl-6-[3-(2-phenoxyethylsulfanyl)diazirin-1-yl]pyrimidin-2-amine
SMILESCc1cc(N2N=C2SCCOc2ccccc2)nc(N)n1
InChIInChI=1S/C14H15N5OS/c1-10-9-12(17-13(15)16-10)19-14(18-19)21-8-7-20-11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3,(H2,15,16,17)
InChIKeyRNQMAHCSRGSJGP-UHFFFAOYSA-N
MW301.38 g/mol
LogP2.27
Rot. Bonds5

About 4-methyl-6-[3-(2-phenoxyethylsulfanyl)diazirin-1-yl]pyrimidin-2-amine

4-methyl-6-[3-(2-phenoxyethylsulfanyl)diazirin-1-yl]pyrimidin-2-amine (PubChem CID 27377839) has the molecular formula C14H15N5OS and a molecular weight of 301.38 g/mol. Its IUPAC name is 4-methyl-6-[3-(2-phenoxyethylsulfanyl)diazirin-1-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-methyl-6-[3-(2-phenoxyethylsulfanyl)diazirin-1-yl]pyrimidin-2-amine
PubChem CID27377839
Molecular FormulaC14H15N5OS
Molecular Weight301.38 g/mol
Exact Mass301.10
IUPAC Name4-methyl-6-[3-(2-phenoxyethylsulfanyl)diazirin-1-yl]pyrimidin-2-amine
SMILESCc1cc(N2N=C2SCCOc2ccccc2)nc(N)n1
InChIInChI=1S/C14H15N5OS/c1-10-9-12(17-13(15)16-10)19-14(18-19)21-8-7-20-11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3,(H2,15,16,17)
InChIKeyRNQMAHCSRGSJGP-UHFFFAOYSA-N
XLogP2.27
TPSA76.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.38
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-[3-(2-phenoxyethylsulfanyl)diazirin-1-yl]pyrimidin-2-amine?
The IUPAC name of 4-methyl-6-[3-(2-phenoxyethylsulfanyl)diazirin-1-yl]pyrimidin-2-amine (CID 27377839) is 4-methyl-6-[3-(2-phenoxyethylsulfanyl)diazirin-1-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-methyl-6-[3-(2-phenoxyethylsulfanyl)diazirin-1-yl]pyrimidin-2-amine?
The canonical SMILES for 4-methyl-6-[3-(2-phenoxyethylsulfanyl)diazirin-1-yl]pyrimidin-2-amine is Cc1cc(N2N=C2SCCOc2ccccc2)nc(N)n1.
What is the InChIKey of 4-methyl-6-[3-(2-phenoxyethylsulfanyl)diazirin-1-yl]pyrimidin-2-amine?
The InChIKey is RNQMAHCSRGSJGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5OS/c1-10-9-12(17-13(15)16-10)19-14(18-19)21-8-7-20-11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3,(H2,15,16,17).
What are the key properties of 4-methyl-6-[3-(2-phenoxyethylsulfanyl)diazirin-1-yl]pyrimidin-2-amine?
4-methyl-6-[3-(2-phenoxyethylsulfanyl)diazirin-1-yl]pyrimidin-2-amine has a molecular weight of 301.38 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-[3-(2-phenoxyethylsulfanyl)diazirin-1-yl]pyrimidin-2-amine is sourced from PubChem (CID 27377839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).