4-amino-2-benzylsulfanyl-6-propylpyrimidine-5-carbonitrile

C15H16N4S — CID 100775845

IUPAC4-amino-2-benzylsulfanyl-6-propylpyrimidine-5-carbonitrile
SMILESCCCc1nc(SCc2ccccc2)nc(N)c1C#N
InChIInChI=1S/C15H16N4S/c1-2-6-13-12(9-16)14(17)19-15(18-13)20-10-11-7-4-3-5-8-11/h3-5,7-8H,2,6,10H2,1H3,(H2,17,18,19)
InChIKeyBVXLLEGSVLGFTO-UHFFFAOYSA-N
MW284.39 g/mol
LogP3.18
Rot. Bonds5

About 4-amino-2-benzylsulfanyl-6-propylpyrimidine-5-carbonitrile

4-amino-2-benzylsulfanyl-6-propylpyrimidine-5-carbonitrile (PubChem CID 100775845) has the molecular formula C15H16N4S and a molecular weight of 284.39 g/mol. Its IUPAC name is 4-amino-2-benzylsulfanyl-6-propylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-2-benzylsulfanyl-6-propylpyrimidine-5-carbonitrile
PubChem CID100775845
Molecular FormulaC15H16N4S
Molecular Weight284.39 g/mol
Exact Mass284.11
IUPAC Name4-amino-2-benzylsulfanyl-6-propylpyrimidine-5-carbonitrile
SMILESCCCc1nc(SCc2ccccc2)nc(N)c1C#N
InChIInChI=1S/C15H16N4S/c1-2-6-13-12(9-16)14(17)19-15(18-13)20-10-11-7-4-3-5-8-11/h3-5,7-8H,2,6,10H2,1H3,(H2,17,18,19)
InChIKeyBVXLLEGSVLGFTO-UHFFFAOYSA-N
XLogP3.18
TPSA75.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.39
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-amino-6-benzylsulfanyl-2-methylsulfanylpyrimidine-5-carbonitrile
CID 135005337
2-amino-6-benzylsulfanyl-4-ethylpyridine-3,5-dicarbonitrile
CID 745538
4-amino-6-ethyl-2-propylsulfanylpyrimidine-5-carbonitrile
CID 100775741
4-amino-6-butyl-2-methylsulfanylpyrimidine-5-carbonitrile
CID 100775975
4-amino-2-[(4-cyanophenyl)methylsulfanyl]-6-methylsulfanylpyrimidine-5-carbonitrile
CID 15370313
4-amino-2-[(4-bromophenyl)methylsulfanyl]-6-propan-2-ylpyrimidine-5-carbonitrile
CID 100775958
4-amino-2-[(3-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine-5-carbonitrile
CID 100776333
4-amino-6-cyclopropyl-2-[(2-methylphenyl)methylsulfanyl]pyrimidine-5-carbonitrile
CID 100776233
4-amino-2-[(2R)-butan-2-yl]sulfanyl-6-butylpyrimidine-5-carbonitrile
CID 100775997
5-amino-2-benzylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile
CID 6459104
5-benzylsulfanyl-2H-triazolo[4,5-d]pyrimidin-7-amine
CID 50993061
2-[(3-cyanophenyl)methylsulfanyl]-6-oxo-4-propyl-1H-pyrimidine-5-carbonitrile
CID 136924180

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-benzylsulfanyl-6-propylpyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-2-benzylsulfanyl-6-propylpyrimidine-5-carbonitrile (CID 100775845) is 4-amino-2-benzylsulfanyl-6-propylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-2-benzylsulfanyl-6-propylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-2-benzylsulfanyl-6-propylpyrimidine-5-carbonitrile is CCCc1nc(SCc2ccccc2)nc(N)c1C#N.
What is the InChIKey of 4-amino-2-benzylsulfanyl-6-propylpyrimidine-5-carbonitrile?
The InChIKey is BVXLLEGSVLGFTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4S/c1-2-6-13-12(9-16)14(17)19-15(18-13)20-10-11-7-4-3-5-8-11/h3-5,7-8H,2,6,10H2,1H3,(H2,17,18,19).
What are the key properties of 4-amino-2-benzylsulfanyl-6-propylpyrimidine-5-carbonitrile?
4-amino-2-benzylsulfanyl-6-propylpyrimidine-5-carbonitrile has a molecular weight of 284.39 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-benzylsulfanyl-6-propylpyrimidine-5-carbonitrile is sourced from PubChem (CID 100775845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).