4-amino-2-[(2R)-butan-2-yl]sulfanyl-6-butylpyrimidine-5-carbonitrile

C13H20N4S — CID 100775997

IUPAC4-amino-2-[(2R)-butan-2-yl]sulfanyl-6-butylpyrimidine-5-carbonitrile
SMILESCCCCc1nc(S[C@H](C)CC)nc(N)c1C#N
InChIInChI=1S/C13H20N4S/c1-4-6-7-11-10(8-14)12(15)17-13(16-11)18-9(3)5-2/h9H,4-7H2,1-3H3,(H2,15,16,17)/t9-/m1/s1
InChIKeyZXBVHQPBJAIXGJ-SECBINFHSA-N
MW264.40 g/mol
LogP3.16
Rot. Bonds6

About 4-amino-2-[(2R)-butan-2-yl]sulfanyl-6-butylpyrimidine-5-carbonitrile

4-amino-2-[(2R)-butan-2-yl]sulfanyl-6-butylpyrimidine-5-carbonitrile (PubChem CID 100775997) has the molecular formula C13H20N4S and a molecular weight of 264.40 g/mol. Its IUPAC name is 4-amino-2-[(2R)-butan-2-yl]sulfanyl-6-butylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-2-[(2R)-butan-2-yl]sulfanyl-6-butylpyrimidine-5-carbonitrile
PubChem CID100775997
Molecular FormulaC13H20N4S
Molecular Weight264.40 g/mol
Exact Mass264.14
IUPAC Name4-amino-2-[(2R)-butan-2-yl]sulfanyl-6-butylpyrimidine-5-carbonitrile
SMILESCCCCc1nc(S[C@H](C)CC)nc(N)c1C#N
InChIInChI=1S/C13H20N4S/c1-4-6-7-11-10(8-14)12(15)17-13(16-11)18-9(3)5-2/h9H,4-7H2,1-3H3,(H2,15,16,17)/t9-/m1/s1
InChIKeyZXBVHQPBJAIXGJ-SECBINFHSA-N
XLogP3.16
TPSA75.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.40
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-amino-6-butyl-2-methylsulfanylpyrimidine-5-carbonitrile
CID 100775975
4-amino-6-ethyl-2-propylsulfanylpyrimidine-5-carbonitrile
CID 100775741
4-amino-2-butan-2-ylsulfanylpyrimidine-5-carbonitrile
CID 130650777
4-amino-2-benzylsulfanyl-6-propylpyrimidine-5-carbonitrile
CID 100775845
5-amino-3-butyl-1,2-thiazole-4-carbonitrile
CID 70536955
5-amino-3-butyl-6-chloropyrazine-2-carbonitrile
CID 89081665
4-butan-2-ylsulfanyl-6-ethoxy-1,3,5-triazin-2-amine
CID 80887131
2-amino-6-butylpyridine-3-carbonitrile
CID 82411114
4-butan-2-ylsulfanyl-6-imidazol-1-yl-1,3,5-triazin-2-amine
CID 80887918
5-butyl-2H-triazole-4-carbonitrile
CID 69384734
6-butylpyrazin-2-amine
CID 89087055
6-butyl-2-iodopyridine-3,4-dicarbonitrile
CID 15370759

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(2R)-butan-2-yl]sulfanyl-6-butylpyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-2-[(2R)-butan-2-yl]sulfanyl-6-butylpyrimidine-5-carbonitrile (CID 100775997) is 4-amino-2-[(2R)-butan-2-yl]sulfanyl-6-butylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-2-[(2R)-butan-2-yl]sulfanyl-6-butylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-2-[(2R)-butan-2-yl]sulfanyl-6-butylpyrimidine-5-carbonitrile is CCCCc1nc(S[C@H](C)CC)nc(N)c1C#N.
What is the InChIKey of 4-amino-2-[(2R)-butan-2-yl]sulfanyl-6-butylpyrimidine-5-carbonitrile?
The InChIKey is ZXBVHQPBJAIXGJ-SECBINFHSA-N. The full InChI is InChI=1S/C13H20N4S/c1-4-6-7-11-10(8-14)12(15)17-13(16-11)18-9(3)5-2/h9H,4-7H2,1-3H3,(H2,15,16,17)/t9-/m1/s1.
What are the key properties of 4-amino-2-[(2R)-butan-2-yl]sulfanyl-6-butylpyrimidine-5-carbonitrile?
4-amino-2-[(2R)-butan-2-yl]sulfanyl-6-butylpyrimidine-5-carbonitrile has a molecular weight of 264.40 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(2R)-butan-2-yl]sulfanyl-6-butylpyrimidine-5-carbonitrile is sourced from PubChem (CID 100775997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).