1-(5-chloro-2-pyrimidin-4-ylsulfanylphenyl)butan-2-amine

C14H16ClN3S — CID 114866366

IUPAC1-(5-chloro-2-pyrimidin-4-ylsulfanylphenyl)butan-2-amine
SMILESCCC(N)Cc1cc(Cl)ccc1Sc1ccncn1
InChIInChI=1S/C14H16ClN3S/c1-2-12(16)8-10-7-11(15)3-4-13(10)19-14-5-6-17-9-18-14/h3-7,9,12H,2,8,16H2,1H3
InChIKeyRYKPCFBBEUAMSH-UHFFFAOYSA-N
MW293.82 g/mol
LogP3.56
Rot. Bonds5

About 1-(5-chloro-2-pyrimidin-4-ylsulfanylphenyl)butan-2-amine

1-(5-chloro-2-pyrimidin-4-ylsulfanylphenyl)butan-2-amine (PubChem CID 114866366) has the molecular formula C14H16ClN3S and a molecular weight of 293.82 g/mol. Its IUPAC name is 1-(5-chloro-2-pyrimidin-4-ylsulfanylphenyl)butan-2-amine.

Molecular Properties

Compound Name1-(5-chloro-2-pyrimidin-4-ylsulfanylphenyl)butan-2-amine
PubChem CID114866366
Molecular FormulaC14H16ClN3S
Molecular Weight293.82 g/mol
Exact Mass293.08
IUPAC Name1-(5-chloro-2-pyrimidin-4-ylsulfanylphenyl)butan-2-amine
SMILESCCC(N)Cc1cc(Cl)ccc1Sc1ccncn1
InChIInChI=1S/C14H16ClN3S/c1-2-12(16)8-10-7-11(15)3-4-13(10)19-14-5-6-17-9-18-14/h3-7,9,12H,2,8,16H2,1H3
InChIKeyRYKPCFBBEUAMSH-UHFFFAOYSA-N
XLogP3.56
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.82
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(5-chloro-2-pyrimidin-4-ylsulfanylphenyl)methyl]-2-methylpropan-2-amine
CID 114864692
1-[5-chloro-2-(2,5-dichlorophenyl)sulfanylphenyl]butan-2-amine
CID 114865883
(4-chloro-2-pyrimidin-4-ylsulfanylphenyl)methanamine
CID 63696942
1-[2-(3-bromophenyl)sulfanyl-5-chlorophenyl]butan-2-amine
CID 114866330
(5-methyl-2-pyrimidin-4-ylsulfanylphenyl)methanamine
CID 107931477
N-[(4-chloro-2-pyrimidin-4-ylsulfanylphenyl)methyl]-2-methylpropan-1-amine
CID 114864690
1-[5-chloro-2-[(2-chlorophenyl)methylsulfanyl]phenyl]butan-2-amine
CID 103290913
1-[2-(2,5-dichlorophenyl)sulfanylphenyl]butan-2-amine
CID 63817901
1-[5-fluoro-2-(4-methylpyrimidin-2-yl)sulfanylphenyl]butan-2-amine
CID 63817974
1-[2-[(3-bromo-2-pyridinyl)sulfanyl]-4-chlorophenyl]butan-2-amine
CID 114866429
N-[(5-methyl-2-pyrimidin-4-ylsulfanylphenyl)methyl]ethanamine
CID 114055422
1-[5-chloro-2-(furan-2-ylmethylsulfanyl)phenyl]butan-2-amine
CID 114866131

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-pyrimidin-4-ylsulfanylphenyl)butan-2-amine?
The IUPAC name of 1-(5-chloro-2-pyrimidin-4-ylsulfanylphenyl)butan-2-amine (CID 114866366) is 1-(5-chloro-2-pyrimidin-4-ylsulfanylphenyl)butan-2-amine.
What is the SMILES notation for 1-(5-chloro-2-pyrimidin-4-ylsulfanylphenyl)butan-2-amine?
The canonical SMILES for 1-(5-chloro-2-pyrimidin-4-ylsulfanylphenyl)butan-2-amine is CCC(N)Cc1cc(Cl)ccc1Sc1ccncn1.
What is the InChIKey of 1-(5-chloro-2-pyrimidin-4-ylsulfanylphenyl)butan-2-amine?
The InChIKey is RYKPCFBBEUAMSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3S/c1-2-12(16)8-10-7-11(15)3-4-13(10)19-14-5-6-17-9-18-14/h3-7,9,12H,2,8,16H2,1H3.
What are the key properties of 1-(5-chloro-2-pyrimidin-4-ylsulfanylphenyl)butan-2-amine?
1-(5-chloro-2-pyrimidin-4-ylsulfanylphenyl)butan-2-amine has a molecular weight of 293.82 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-pyrimidin-4-ylsulfanylphenyl)butan-2-amine is sourced from PubChem (CID 114866366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).