1-[2-[(3-chlorophenyl)sulfanylmethyl]pyrimidin-4-yl]propan-2-amine

C14H16ClN3S — CID 66148956

IUPAC1-[2-[(3-chlorophenyl)sulfanylmethyl]pyrimidin-4-yl]propan-2-amine
SMILESCC(N)Cc1ccnc(CSc2cccc(Cl)c2)n1
InChIInChI=1S/C14H16ClN3S/c1-10(16)7-12-5-6-17-14(18-12)9-19-13-4-2-3-11(15)8-13/h2-6,8,10H,7,9,16H2,1H3
InChIKeyIAJKZIUWBWDGIN-UHFFFAOYSA-N
MW293.82 g/mol
LogP3.31
Rot. Bonds5

About 1-[2-[(3-chlorophenyl)sulfanylmethyl]pyrimidin-4-yl]propan-2-amine

1-[2-[(3-chlorophenyl)sulfanylmethyl]pyrimidin-4-yl]propan-2-amine (PubChem CID 66148956) has the molecular formula C14H16ClN3S and a molecular weight of 293.82 g/mol. Its IUPAC name is 1-[2-[(3-chlorophenyl)sulfanylmethyl]pyrimidin-4-yl]propan-2-amine.

Molecular Properties

Compound Name1-[2-[(3-chlorophenyl)sulfanylmethyl]pyrimidin-4-yl]propan-2-amine
PubChem CID66148956
Molecular FormulaC14H16ClN3S
Molecular Weight293.82 g/mol
Exact Mass293.08
IUPAC Name1-[2-[(3-chlorophenyl)sulfanylmethyl]pyrimidin-4-yl]propan-2-amine
SMILESCC(N)Cc1ccnc(CSc2cccc(Cl)c2)n1
InChIInChI=1S/C14H16ClN3S/c1-10(16)7-12-5-6-17-14(18-12)9-19-13-4-2-3-11(15)8-13/h2-6,8,10H,7,9,16H2,1H3
InChIKeyIAJKZIUWBWDGIN-UHFFFAOYSA-N
XLogP3.31
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 ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1S)-1-[2-[(3-chlorophenyl)sulfanylmethyl]-4-methylpyrimidin-5-yl]ethanamine
CID 103431990
[2-[(3-chlorophenyl)sulfanylmethyl]-6-ethylpyrimidin-4-yl]hydrazine
CID 66146872
2-[2-[(3-chlorophenyl)sulfanylmethyl]-6-methylpyrimidin-4-yl]ethanamine
CID 66148751
(1S)-1-[3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine
CID 104899541
2-[(3-chlorophenyl)sulfanylmethyl]-6-methylpyrimidin-4-amine
CID 66146663
N-methyl-1-[2-[(3-methylphenyl)sulfanylmethyl]pyrimidin-4-yl]methanamine
CID 66088574
4,6-dichloro-2-[(3-chlorophenyl)sulfanylmethyl]-5-fluoropyrimidine
CID 80550233
1-[2-(3-methylbutyl)pyrimidin-4-yl]propan-2-amine
CID 62745394
1-[2-(methoxymethyl)pyrimidin-4-yl]propan-2-amine
CID 62745395
1-[4-[(4-chlorophenyl)methyl]pyrimidin-2-yl]propan-2-amine
CID 82666283
(1S)-1-[3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
CID 104909517
[2-[(3-chlorophenyl)sulfanylmethyl]-6-propylpyrimidin-4-yl]hydrazine
CID 66146870

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3-chlorophenyl)sulfanylmethyl]pyrimidin-4-yl]propan-2-amine?
The IUPAC name of 1-[2-[(3-chlorophenyl)sulfanylmethyl]pyrimidin-4-yl]propan-2-amine (CID 66148956) is 1-[2-[(3-chlorophenyl)sulfanylmethyl]pyrimidin-4-yl]propan-2-amine.
What is the SMILES notation for 1-[2-[(3-chlorophenyl)sulfanylmethyl]pyrimidin-4-yl]propan-2-amine?
The canonical SMILES for 1-[2-[(3-chlorophenyl)sulfanylmethyl]pyrimidin-4-yl]propan-2-amine is CC(N)Cc1ccnc(CSc2cccc(Cl)c2)n1.
What is the InChIKey of 1-[2-[(3-chlorophenyl)sulfanylmethyl]pyrimidin-4-yl]propan-2-amine?
The InChIKey is IAJKZIUWBWDGIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3S/c1-10(16)7-12-5-6-17-14(18-12)9-19-13-4-2-3-11(15)8-13/h2-6,8,10H,7,9,16H2,1H3.
What are the key properties of 1-[2-[(3-chlorophenyl)sulfanylmethyl]pyrimidin-4-yl]propan-2-amine?
1-[2-[(3-chlorophenyl)sulfanylmethyl]pyrimidin-4-yl]propan-2-amine has a molecular weight of 293.82 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3-chlorophenyl)sulfanylmethyl]pyrimidin-4-yl]propan-2-amine is sourced from PubChem (CID 66148956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).