N-[(5-chloro-2-methoxyphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine chloride

C15H18Cl2N3OS- — CID 53351922

IUPACN-[(5-chloro-2-methoxyphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine chloride
SMILESCOc1ccc(Cl)cc1CNCCCSc1ncccn1.[Cl-]
InChIInChI=1S/C15H18ClN3OS.ClH/c1-20-14-5-4-13(16)10-12(14)11-17-6-3-9-21-15-18-7-2-8-19-15;/h2,4-5,7-8,10,17H,3,6,9,11H2,1H3;1H/p-1
InChIKeyHSCORSKXKUXXSQ-UHFFFAOYSA-M
MW359.30 g/mol
LogP0.41
Rot. Bonds8

About N-[(5-chloro-2-methoxyphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine chloride

N-[(5-chloro-2-methoxyphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine chloride (PubChem CID 53351922) has the molecular formula C15H18Cl2N3OS- and a molecular weight of 359.30 g/mol. Its IUPAC name is N-[(5-chloro-2-methoxyphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine chloride.

Molecular Properties

Compound NameN-[(5-chloro-2-methoxyphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine chloride
PubChem CID53351922
Molecular FormulaC15H18Cl2N3OS-
Molecular Weight359.30 g/mol
Exact Mass358.06
IUPAC NameN-[(5-chloro-2-methoxyphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine chloride
SMILESCOc1ccc(Cl)cc1CNCCCSc1ncccn1.[Cl-]
InChIInChI=1S/C15H18ClN3OS.ClH/c1-20-14-5-4-13(16)10-12(14)11-17-6-3-9-21-15-18-7-2-8-19-15;/h2,4-5,7-8,10,17H,3,6,9,11H2,1H3;1H/p-1
InChIKeyHSCORSKXKUXXSQ-UHFFFAOYSA-M
XLogP0.41
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.30
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(5-chloro-2-methoxyphenyl)methyl]-3-pyridin-2-yloxypropan-1-amine
CID 66526415
N-[(5-chloro-2-methoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
CID 6485966
N-[(3-chlorophenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine
CID 6498234
N-[(5-chloro-2-methoxyphenyl)methyl]-3-methylsulfinylpropan-1-amine
CID 115632837
N-[(5-chloro-2-methoxyphenyl)methyl]-3-methylbutan-1-amine
CID 17206959
N-[(5-chloro-2-methoxyphenyl)methyl]-1-(2-chlorophenyl)methanamine;hydrochloride
CID 17331816
N-[(5-chloro-2-methoxyphenyl)methyl]-2-(1-methylimidazol-2-yl)ethanamine
CID 61212601
1-(5-chloro-2-methoxyphenyl)-N-(methoxymethyl)methanamine
CID 115258490
N-[(5-chloro-2-methoxyphenyl)methyl]-1-phenylmethanamine
CID 4723308
N-[[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]methyl]-2-(2-methoxyphenyl)ethanamine
CID 17207299
N-[(5-chloro-2-methoxyphenyl)methyl]-2-methylsulfinylethanamine
CID 115632586
N-[(5-chloro-2-methoxyphenyl)methyl]-1-pyridin-4-ylmethanamine;hydrochloride
CID 17331835

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-methoxyphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine chloride?
The IUPAC name of N-[(5-chloro-2-methoxyphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine chloride (CID 53351922) is N-[(5-chloro-2-methoxyphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine chloride.
What is the SMILES notation for N-[(5-chloro-2-methoxyphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine chloride?
The canonical SMILES for N-[(5-chloro-2-methoxyphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine chloride is COc1ccc(Cl)cc1CNCCCSc1ncccn1.[Cl-].
What is the InChIKey of N-[(5-chloro-2-methoxyphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine chloride?
The InChIKey is HSCORSKXKUXXSQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H18ClN3OS.ClH/c1-20-14-5-4-13(16)10-12(14)11-17-6-3-9-21-15-18-7-2-8-19-15;/h2,4-5,7-8,10,17H,3,6,9,11H2,1H3;1H/p-1.
What are the key properties of N-[(5-chloro-2-methoxyphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine chloride?
N-[(5-chloro-2-methoxyphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine chloride has a molecular weight of 359.30 g/mol, XLogP of 0.41, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-methoxyphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine chloride is sourced from PubChem (CID 53351922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).