N-[[2-[(2-methylphenyl)sulfanylmethyl]pyrimidin-5-yl]methyl]propan-2-amine

C16H21N3S — CID 66097192

IUPACN-[[2-[(2-methylphenyl)sulfanylmethyl]pyrimidin-5-yl]methyl]propan-2-amine
SMILESCc1ccccc1SCc1ncc(CNC(C)C)cn1
InChIInChI=1S/C16H21N3S/c1-12(2)17-8-14-9-18-16(19-10-14)11-20-15-7-5-4-6-13(15)3/h4-7,9-10,12,17H,8,11H2,1-3H3
InChIKeyTUQNLLIFXMIPFQ-UHFFFAOYSA-N
MW287.43 g/mol
LogP3.58
Rot. Bonds6

About N-[[2-[(2-methylphenyl)sulfanylmethyl]pyrimidin-5-yl]methyl]propan-2-amine

N-[[2-[(2-methylphenyl)sulfanylmethyl]pyrimidin-5-yl]methyl]propan-2-amine (PubChem CID 66097192) has the molecular formula C16H21N3S and a molecular weight of 287.43 g/mol. Its IUPAC name is N-[[2-[(2-methylphenyl)sulfanylmethyl]pyrimidin-5-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[2-[(2-methylphenyl)sulfanylmethyl]pyrimidin-5-yl]methyl]propan-2-amine
PubChem CID66097192
Molecular FormulaC16H21N3S
Molecular Weight287.43 g/mol
Exact Mass287.15
IUPAC NameN-[[2-[(2-methylphenyl)sulfanylmethyl]pyrimidin-5-yl]methyl]propan-2-amine
SMILESCc1ccccc1SCc1ncc(CNC(C)C)cn1
InChIInChI=1S/C16H21N3S/c1-12(2)17-8-14-9-18-16(19-10-14)11-20-15-7-5-4-6-13(15)3/h4-7,9-10,12,17H,8,11H2,1-3H3
InChIKeyTUQNLLIFXMIPFQ-UHFFFAOYSA-N
XLogP3.58
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[2-[(4-fluorophenyl)sulfanylmethyl]pyrimidin-5-yl]methyl]propan-2-amine
CID 66065135
N-[[3-methyl-4-[(2-methylphenyl)methylsulfanyl]phenyl]methyl]propan-2-amine
CID 63809353
N-[(2-propylpyrimidin-5-yl)methyl]propan-2-amine
CID 62756774
N-[[3-[(2-methylphenyl)methylsulfanyl]phenyl]methyl]propan-2-amine
CID 66346908
1-[4,6-dimethyl-2-[(2-methylphenyl)sulfanylmethyl]pyrimidin-5-yl]-N-methylmethanamine
CID 66096153
1-[4-methyl-2-[(2-methylphenyl)sulfanylmethyl]pyrimidin-5-yl]ethanone
CID 66099087
N-[[2-(2-fluoro-3-methylphenoxy)pyrimidin-5-yl]methyl]propan-2-amine
CID 107659620
4,6-dichloro-2-[(2-methylphenyl)sulfanylmethyl]-5-propan-2-ylpyrimidine
CID 66094848
N-[(2-propan-2-ylpyrimidin-5-yl)methyl]propan-2-amine
CID 62757867
5-bromo-2-[(2-methylphenyl)sulfanylmethyl]-N-propylpyrimidin-4-amine
CID 66302466
N-[[2-[2-(dimethylamino)ethyl]pyrimidin-5-yl]methyl]propan-2-amine
CID 115347141
N-ethyl-1-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 66097623

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(2-methylphenyl)sulfanylmethyl]pyrimidin-5-yl]methyl]propan-2-amine?
The IUPAC name of N-[[2-[(2-methylphenyl)sulfanylmethyl]pyrimidin-5-yl]methyl]propan-2-amine (CID 66097192) is N-[[2-[(2-methylphenyl)sulfanylmethyl]pyrimidin-5-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[2-[(2-methylphenyl)sulfanylmethyl]pyrimidin-5-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[2-[(2-methylphenyl)sulfanylmethyl]pyrimidin-5-yl]methyl]propan-2-amine is Cc1ccccc1SCc1ncc(CNC(C)C)cn1.
What is the InChIKey of N-[[2-[(2-methylphenyl)sulfanylmethyl]pyrimidin-5-yl]methyl]propan-2-amine?
The InChIKey is TUQNLLIFXMIPFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3S/c1-12(2)17-8-14-9-18-16(19-10-14)11-20-15-7-5-4-6-13(15)3/h4-7,9-10,12,17H,8,11H2,1-3H3.
What are the key properties of N-[[2-[(2-methylphenyl)sulfanylmethyl]pyrimidin-5-yl]methyl]propan-2-amine?
N-[[2-[(2-methylphenyl)sulfanylmethyl]pyrimidin-5-yl]methyl]propan-2-amine has a molecular weight of 287.43 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(2-methylphenyl)sulfanylmethyl]pyrimidin-5-yl]methyl]propan-2-amine is sourced from PubChem (CID 66097192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).