N-[(4-chloro-2-pyrimidin-4-ylsulfanylphenyl)methyl]-2-methylpropan-1-amine

C15H18ClN3S — CID 114864690

IUPACN-[(4-chloro-2-pyrimidin-4-ylsulfanylphenyl)methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1ccc(Cl)cc1Sc1ccncn1
InChIInChI=1S/C15H18ClN3S/c1-11(2)8-18-9-12-3-4-13(16)7-14(12)20-15-5-6-17-10-19-15/h3-7,10-11,18H,8-9H2,1-2H3
InChIKeyGJZOEVBHKFIZPI-UHFFFAOYSA-N
MW307.85 g/mol
LogP4.03
Rot. Bonds6

About N-[(4-chloro-2-pyrimidin-4-ylsulfanylphenyl)methyl]-2-methylpropan-1-amine

N-[(4-chloro-2-pyrimidin-4-ylsulfanylphenyl)methyl]-2-methylpropan-1-amine (PubChem CID 114864690) has the molecular formula C15H18ClN3S and a molecular weight of 307.85 g/mol. Its IUPAC name is N-[(4-chloro-2-pyrimidin-4-ylsulfanylphenyl)methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[(4-chloro-2-pyrimidin-4-ylsulfanylphenyl)methyl]-2-methylpropan-1-amine
PubChem CID114864690
Molecular FormulaC15H18ClN3S
Molecular Weight307.85 g/mol
Exact Mass307.09
IUPAC NameN-[(4-chloro-2-pyrimidin-4-ylsulfanylphenyl)methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1ccc(Cl)cc1Sc1ccncn1
InChIInChI=1S/C15H18ClN3S/c1-11(2)8-18-9-12-3-4-13(16)7-14(12)20-15-5-6-17-10-19-15/h3-7,10-11,18H,8-9H2,1-2H3
InChIKeyGJZOEVBHKFIZPI-UHFFFAOYSA-N
XLogP4.03
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.85
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[2-[(5-bromo-2-pyridinyl)sulfanyl]-4-chlorophenyl]methyl]-2-methylpropan-1-amine
CID 114864894
(4-chloro-2-pyrimidin-4-ylsulfanylphenyl)methanamine
CID 63696942
N-[(5-chloro-2-pyrimidin-4-ylsulfanylphenyl)methyl]-2-methylpropan-2-amine
CID 114864692
N-[(5-chloro-2-pyrazin-2-ylsulfanylphenyl)methyl]-2-methylpropan-1-amine
CID 114864659
N-[(4-chloro-2-pyridin-2-ylsulfanylphenyl)methyl]ethanamine
CID 114864071
N-[[2-(2-bromophenyl)sulfanyl-4-chlorophenyl]methyl]-2-methylpropan-1-amine
CID 114864301
N-[[4-chloro-2-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine
CID 114864151
N-[(2-benzylsulfanyl-4-chlorophenyl)methyl]-2-methylpropan-1-amine
CID 114863938
2-methyl-N-(2-pyrimidin-4-ylsulfanylpropyl)propan-1-amine
CID 63697500
1-(5-chloro-2-pyrimidin-4-ylsulfanylphenyl)butan-2-amine
CID 114866366
3-[5-chloro-2-[(2-methylpropylamino)methyl]phenyl]sulfanylpropane-1,2-diol
CID 114865025
N-[(5-methyl-2-pyrimidin-4-ylsulfanylphenyl)methyl]ethanamine
CID 114055422

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-2-pyrimidin-4-ylsulfanylphenyl)methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[(4-chloro-2-pyrimidin-4-ylsulfanylphenyl)methyl]-2-methylpropan-1-amine (CID 114864690) is N-[(4-chloro-2-pyrimidin-4-ylsulfanylphenyl)methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[(4-chloro-2-pyrimidin-4-ylsulfanylphenyl)methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[(4-chloro-2-pyrimidin-4-ylsulfanylphenyl)methyl]-2-methylpropan-1-amine is CC(C)CNCc1ccc(Cl)cc1Sc1ccncn1.
What is the InChIKey of N-[(4-chloro-2-pyrimidin-4-ylsulfanylphenyl)methyl]-2-methylpropan-1-amine?
The InChIKey is GJZOEVBHKFIZPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3S/c1-11(2)8-18-9-12-3-4-13(16)7-14(12)20-15-5-6-17-10-19-15/h3-7,10-11,18H,8-9H2,1-2H3.
What are the key properties of N-[(4-chloro-2-pyrimidin-4-ylsulfanylphenyl)methyl]-2-methylpropan-1-amine?
N-[(4-chloro-2-pyrimidin-4-ylsulfanylphenyl)methyl]-2-methylpropan-1-amine has a molecular weight of 307.85 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-2-pyrimidin-4-ylsulfanylphenyl)methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 114864690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).