N-[[3-chloro-4-(5-methylpyrimidin-2-yl)sulfanylphenyl]methyl]propan-2-amine

C15H18ClN3S — CID 81160313

IUPACN-[[3-chloro-4-(5-methylpyrimidin-2-yl)sulfanylphenyl]methyl]propan-2-amine
SMILESCc1cnc(Sc2ccc(CNC(C)C)cc2Cl)nc1
InChIInChI=1S/C15H18ClN3S/c1-10(2)17-9-12-4-5-14(13(16)6-12)20-15-18-7-11(3)8-19-15/h4-8,10,17H,9H2,1-3H3
InChIKeyJQBIRNQNUJEAOC-UHFFFAOYSA-N
MW307.85 g/mol
LogP4.09
Rot. Bonds5

About N-[[3-chloro-4-(5-methylpyrimidin-2-yl)sulfanylphenyl]methyl]propan-2-amine

N-[[3-chloro-4-(5-methylpyrimidin-2-yl)sulfanylphenyl]methyl]propan-2-amine (PubChem CID 81160313) has the molecular formula C15H18ClN3S and a molecular weight of 307.85 g/mol. Its IUPAC name is N-[[3-chloro-4-(5-methylpyrimidin-2-yl)sulfanylphenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[3-chloro-4-(5-methylpyrimidin-2-yl)sulfanylphenyl]methyl]propan-2-amine
PubChem CID81160313
Molecular FormulaC15H18ClN3S
Molecular Weight307.85 g/mol
Exact Mass307.09
IUPAC NameN-[[3-chloro-4-(5-methylpyrimidin-2-yl)sulfanylphenyl]methyl]propan-2-amine
SMILESCc1cnc(Sc2ccc(CNC(C)C)cc2Cl)nc1
InChIInChI=1S/C15H18ClN3S/c1-10(2)17-9-12-4-5-14(13(16)6-12)20-15-18-7-11(3)8-19-15/h4-8,10,17H,9H2,1-3H3
InChIKeyJQBIRNQNUJEAOC-UHFFFAOYSA-N
XLogP4.09
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.85
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[3-chloro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methyl]propan-2-amine
CID 81160093
N-[[3-chloro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]methyl]propan-2-amine
CID 81160106
N-[[3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]propan-2-amine
CID 81159845
N-[[3-chloro-4-(1-methylpyrazol-4-yl)sulfanylphenyl]methyl]propan-2-amine
CID 81159409
N-[[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]methyl]propan-2-amine
CID 81160503
N-[(3-fluoro-4-pyrimidin-2-ylsulfanylphenyl)methyl]propan-2-amine
CID 63805505
3-[2-chloro-4-[(propan-2-ylamino)methyl]phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 81159074
N-[[3-fluoro-4-(5-methylpyrimidin-2-yl)sulfanylphenyl]methyl]ethanamine
CID 55239462
N-[[3-chloro-4-(2-methylsulfonylethylsulfanyl)phenyl]methyl]propan-2-amine
CID 81160678
N-[[6-(3,4-dichlorophenyl)sulfanyl-5-methyl-3-pyridinyl]methyl]propan-2-amine
CID 80640372
N-[[3-chloro-4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]methyl]cyclopropanamine
CID 81160780
N-[(5-methylpyrimidin-2-yl)methyl]propan-2-amine
CID 63321476

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-(5-methylpyrimidin-2-yl)sulfanylphenyl]methyl]propan-2-amine?
The IUPAC name of N-[[3-chloro-4-(5-methylpyrimidin-2-yl)sulfanylphenyl]methyl]propan-2-amine (CID 81160313) is N-[[3-chloro-4-(5-methylpyrimidin-2-yl)sulfanylphenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[3-chloro-4-(5-methylpyrimidin-2-yl)sulfanylphenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[3-chloro-4-(5-methylpyrimidin-2-yl)sulfanylphenyl]methyl]propan-2-amine is Cc1cnc(Sc2ccc(CNC(C)C)cc2Cl)nc1.
What is the InChIKey of N-[[3-chloro-4-(5-methylpyrimidin-2-yl)sulfanylphenyl]methyl]propan-2-amine?
The InChIKey is JQBIRNQNUJEAOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3S/c1-10(2)17-9-12-4-5-14(13(16)6-12)20-15-18-7-11(3)8-19-15/h4-8,10,17H,9H2,1-3H3.
What are the key properties of N-[[3-chloro-4-(5-methylpyrimidin-2-yl)sulfanylphenyl]methyl]propan-2-amine?
N-[[3-chloro-4-(5-methylpyrimidin-2-yl)sulfanylphenyl]methyl]propan-2-amine has a molecular weight of 307.85 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-4-(5-methylpyrimidin-2-yl)sulfanylphenyl]methyl]propan-2-amine is sourced from PubChem (CID 81160313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).