4-cyclohexylsulfanyl-6-methyl-7H-pyrrolo[2,3-d]pyrimidine

C13H17N3S — CID 110430245

IUPAC4-cyclohexylsulfanyl-6-methyl-7H-pyrrolo[2,3-d]pyrimidine
SMILESCc1cc2c(SC3CCCCC3)ncnc2[nH]1
InChIInChI=1S/C13H17N3S/c1-9-7-11-12(16-9)14-8-15-13(11)17-10-5-3-2-4-6-10/h7-8,10H,2-6H2,1H3,(H,14,15,16)
InChIKeyOHXPJCHCOCZBKX-UHFFFAOYSA-N
MW247.37 g/mol
LogP3.69
Rot. Bonds2

About 4-cyclohexylsulfanyl-6-methyl-7H-pyrrolo[2,3-d]pyrimidine

4-cyclohexylsulfanyl-6-methyl-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 110430245) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is 4-cyclohexylsulfanyl-6-methyl-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-cyclohexylsulfanyl-6-methyl-7H-pyrrolo[2,3-d]pyrimidine
PubChem CID110430245
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC Name4-cyclohexylsulfanyl-6-methyl-7H-pyrrolo[2,3-d]pyrimidine
SMILESCc1cc2c(SC3CCCCC3)ncnc2[nH]1
InChIInChI=1S/C13H17N3S/c1-9-7-11-12(16-9)14-8-15-13(11)17-10-5-3-2-4-6-10/h7-8,10H,2-6H2,1H3,(H,14,15,16)
InChIKeyOHXPJCHCOCZBKX-UHFFFAOYSA-N
XLogP3.69
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.37
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(6-cyclohexylsulfanyl-5-methylpyrimidin-4-yl)ethynamine
CID 149399886
4-cyclohexylsulfanyl-6-fluoroquinazoline
CID 129024661
6-cyclohexylsulfanylpyrimidin-4-amine
CID 80885379
4-cyclopentylsulfanylquinazoline
CID 7160394
6-cyclopentylsulfanyl-N-ethyl-5-methylpyrimidin-4-amine
CID 80889416
1-(6-cyclohexylsulfanyl-5-methyl-3-pyridinyl)ethanamine
CID 102545029
4-cyclopentylsulfanyl-6-fluoroquinazoline
CID 129024670
5-bromo-4-cyclopentylsulfanylpyrimidine
CID 66319175
6-cyclopentylsulfanyl-N,5-dipropylpyrimidin-4-amine
CID 80889758
N-[(1R)-2,3-dihydro-1H-inden-1-yl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 165069432
2-(cyclohexylsulfanylmethyl)-6-methyl-1H-pyrimidine-4-thione
CID 106475675
5-chloro-4-cyclohexylsulfanylpyrimidin-2-amine
CID 80885744

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexylsulfanyl-6-methyl-7H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 4-cyclohexylsulfanyl-6-methyl-7H-pyrrolo[2,3-d]pyrimidine (CID 110430245) is 4-cyclohexylsulfanyl-6-methyl-7H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-cyclohexylsulfanyl-6-methyl-7H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 4-cyclohexylsulfanyl-6-methyl-7H-pyrrolo[2,3-d]pyrimidine is Cc1cc2c(SC3CCCCC3)ncnc2[nH]1.
What is the InChIKey of 4-cyclohexylsulfanyl-6-methyl-7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is OHXPJCHCOCZBKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S/c1-9-7-11-12(16-9)14-8-15-13(11)17-10-5-3-2-4-6-10/h7-8,10H,2-6H2,1H3,(H,14,15,16).
What are the key properties of 4-cyclohexylsulfanyl-6-methyl-7H-pyrrolo[2,3-d]pyrimidine?
4-cyclohexylsulfanyl-6-methyl-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 247.37 g/mol, XLogP of 3.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexylsulfanyl-6-methyl-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 110430245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).