N-[[3-chloro-4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]methyl]cyclopropanamine

C16H18ClN3S — CID 81160780

IUPACN-[[3-chloro-4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]methyl]cyclopropanamine
SMILESCc1cc(C)nc(Sc2ccc(CNC3CC3)cc2Cl)n1
InChIInChI=1S/C16H18ClN3S/c1-10-7-11(2)20-16(19-10)21-15-6-3-12(8-14(15)17)9-18-13-4-5-13/h3,6-8,13,18H,4-5,9H2,1-2H3
InChIKeyCJOUXVGJUIXAOY-UHFFFAOYSA-N
MW319.86 g/mol
LogP4.15
Rot. Bonds5

About N-[[3-chloro-4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]methyl]cyclopropanamine

N-[[3-chloro-4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]methyl]cyclopropanamine (PubChem CID 81160780) has the molecular formula C16H18ClN3S and a molecular weight of 319.86 g/mol. Its IUPAC name is N-[[3-chloro-4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[3-chloro-4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]methyl]cyclopropanamine
PubChem CID81160780
Molecular FormulaC16H18ClN3S
Molecular Weight319.86 g/mol
Exact Mass319.09
IUPAC NameN-[[3-chloro-4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]methyl]cyclopropanamine
SMILESCc1cc(C)nc(Sc2ccc(CNC3CC3)cc2Cl)n1
InChIInChI=1S/C16H18ClN3S/c1-10-7-11(2)20-16(19-10)21-15-6-3-12(8-14(15)17)9-18-13-4-5-13/h3,6-8,13,18H,4-5,9H2,1-2H3
InChIKeyCJOUXVGJUIXAOY-UHFFFAOYSA-N
XLogP4.15
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.86
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[3-chloro-4-(3,4-dichlorophenyl)sulfanylphenyl]methyl]cyclopropanamine
CID 81160799
N-[[3-chloro-4-(3,4-dimethylphenyl)sulfanylphenyl]methyl]cyclopropanamine
CID 81160769
N-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]methyl]cyclopropanamine
CID 63807198
N-[(3-chloro-4-pyridin-4-ylsulfanylphenyl)methyl]cyclopropanamine
CID 81158961
N-[[3-chloro-4-(3-methylphenyl)sulfanylphenyl]methyl]cyclopropanamine
CID 81159406
N-[[3-chloro-4-(2,4-difluorophenyl)sulfanylphenyl]methyl]cyclopropanamine
CID 81159829
N-[[4-(3-bromophenyl)sulfanyl-3-chlorophenyl]methyl]cyclopropanamine
CID 81160108
N-[[3-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]cyclopropanamine
CID 55240414
N-[[4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-3-fluorophenyl]methyl]cyclopropanamine
CID 102926096
4-N-[(3,4-dichlorophenyl)methyl]cyclohexane-1,4-diamine
CID 62313670
2-chloro-4-[(cyclopropylamino)methyl]benzoic acid
CID 117219988
N-[(3-chloro-4-methylphenyl)methyl]cyclohexanamine
CID 63195272

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]methyl]cyclopropanamine?
The IUPAC name of N-[[3-chloro-4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]methyl]cyclopropanamine (CID 81160780) is N-[[3-chloro-4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[3-chloro-4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]methyl]cyclopropanamine?
The canonical SMILES for N-[[3-chloro-4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]methyl]cyclopropanamine is Cc1cc(C)nc(Sc2ccc(CNC3CC3)cc2Cl)n1.
What is the InChIKey of N-[[3-chloro-4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]methyl]cyclopropanamine?
The InChIKey is CJOUXVGJUIXAOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3S/c1-10-7-11(2)20-16(19-10)21-15-6-3-12(8-14(15)17)9-18-13-4-5-13/h3,6-8,13,18H,4-5,9H2,1-2H3.
What are the key properties of N-[[3-chloro-4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]methyl]cyclopropanamine?
N-[[3-chloro-4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]methyl]cyclopropanamine has a molecular weight of 319.86 g/mol, XLogP of 4.15, 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-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]methyl]cyclopropanamine is sourced from PubChem (CID 81160780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).