2-tert-butylsulfanyl-6-methylpyrimidine-4-carbonitrile

C10H13N3S — CID 107551359

IUPAC2-tert-butylsulfanyl-6-methylpyrimidine-4-carbonitrile
SMILESCc1cc(C#N)nc(SC(C)(C)C)n1
InChIInChI=1S/C10H13N3S/c1-7-5-8(6-11)13-9(12-7)14-10(2,3)4/h5H,1-4H3
InChIKeyWJMRQPGSUSOQHE-UHFFFAOYSA-N
MW207.30 g/mol
LogP2.55
Rot. Bonds1

About 2-tert-butylsulfanyl-6-methylpyrimidine-4-carbonitrile

2-tert-butylsulfanyl-6-methylpyrimidine-4-carbonitrile (PubChem CID 107551359) has the molecular formula C10H13N3S and a molecular weight of 207.30 g/mol. Its IUPAC name is 2-tert-butylsulfanyl-6-methylpyrimidine-4-carbonitrile.

Molecular Properties

Compound Name2-tert-butylsulfanyl-6-methylpyrimidine-4-carbonitrile
PubChem CID107551359
Molecular FormulaC10H13N3S
Molecular Weight207.30 g/mol
Exact Mass207.08
IUPAC Name2-tert-butylsulfanyl-6-methylpyrimidine-4-carbonitrile
SMILESCc1cc(C#N)nc(SC(C)(C)C)n1
InChIInChI=1S/C10H13N3S/c1-7-5-8(6-11)13-9(12-7)14-10(2,3)4/h5H,1-4H3
InChIKeyWJMRQPGSUSOQHE-UHFFFAOYSA-N
XLogP2.55
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.30
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butylsulfanyl-6-methylpyrimidine-4-carbonitrile?
The IUPAC name of 2-tert-butylsulfanyl-6-methylpyrimidine-4-carbonitrile (CID 107551359) is 2-tert-butylsulfanyl-6-methylpyrimidine-4-carbonitrile.
What is the SMILES notation for 2-tert-butylsulfanyl-6-methylpyrimidine-4-carbonitrile?
The canonical SMILES for 2-tert-butylsulfanyl-6-methylpyrimidine-4-carbonitrile is Cc1cc(C#N)nc(SC(C)(C)C)n1.
What is the InChIKey of 2-tert-butylsulfanyl-6-methylpyrimidine-4-carbonitrile?
The InChIKey is WJMRQPGSUSOQHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3S/c1-7-5-8(6-11)13-9(12-7)14-10(2,3)4/h5H,1-4H3.
What are the key properties of 2-tert-butylsulfanyl-6-methylpyrimidine-4-carbonitrile?
2-tert-butylsulfanyl-6-methylpyrimidine-4-carbonitrile has a molecular weight of 207.30 g/mol, XLogP of 2.55, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylsulfanyl-6-methylpyrimidine-4-carbonitrile is sourced from PubChem (CID 107551359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).