N-[[2-chloro-6-(4-methylpyrimidin-2-yl)sulfanylphenyl]methyl]cyclopropanamine

C15H16ClN3S — CID 63807191

IUPACN-[[2-chloro-6-(4-methylpyrimidin-2-yl)sulfanylphenyl]methyl]cyclopropanamine
SMILESCc1ccnc(Sc2cccc(Cl)c2CNC2CC2)n1
InChIInChI=1S/C15H16ClN3S/c1-10-7-8-17-15(19-10)20-14-4-2-3-13(16)12(14)9-18-11-5-6-11/h2-4,7-8,11,18H,5-6,9H2,1H3
InChIKeyBRTJWXCWBIZYCO-UHFFFAOYSA-N
MW305.83 g/mol
LogP3.84
Rot. Bonds5

About N-[[2-chloro-6-(4-methylpyrimidin-2-yl)sulfanylphenyl]methyl]cyclopropanamine

N-[[2-chloro-6-(4-methylpyrimidin-2-yl)sulfanylphenyl]methyl]cyclopropanamine (PubChem CID 63807191) has the molecular formula C15H16ClN3S and a molecular weight of 305.83 g/mol. Its IUPAC name is N-[[2-chloro-6-(4-methylpyrimidin-2-yl)sulfanylphenyl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[2-chloro-6-(4-methylpyrimidin-2-yl)sulfanylphenyl]methyl]cyclopropanamine
PubChem CID63807191
Molecular FormulaC15H16ClN3S
Molecular Weight305.83 g/mol
Exact Mass305.08
IUPAC NameN-[[2-chloro-6-(4-methylpyrimidin-2-yl)sulfanylphenyl]methyl]cyclopropanamine
SMILESCc1ccnc(Sc2cccc(Cl)c2CNC2CC2)n1
InChIInChI=1S/C15H16ClN3S/c1-10-7-8-17-15(19-10)20-14-4-2-3-13(16)12(14)9-18-11-5-6-11/h2-4,7-8,11,18H,5-6,9H2,1H3
InChIKeyBRTJWXCWBIZYCO-UHFFFAOYSA-N
XLogP3.84
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.83
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-6-(4-methylpyrimidin-2-yl)sulfanylphenyl]methyl]cyclopropanamine?
The IUPAC name of N-[[2-chloro-6-(4-methylpyrimidin-2-yl)sulfanylphenyl]methyl]cyclopropanamine (CID 63807191) is N-[[2-chloro-6-(4-methylpyrimidin-2-yl)sulfanylphenyl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[2-chloro-6-(4-methylpyrimidin-2-yl)sulfanylphenyl]methyl]cyclopropanamine?
The canonical SMILES for N-[[2-chloro-6-(4-methylpyrimidin-2-yl)sulfanylphenyl]methyl]cyclopropanamine is Cc1ccnc(Sc2cccc(Cl)c2CNC2CC2)n1.
What is the InChIKey of N-[[2-chloro-6-(4-methylpyrimidin-2-yl)sulfanylphenyl]methyl]cyclopropanamine?
The InChIKey is BRTJWXCWBIZYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3S/c1-10-7-8-17-15(19-10)20-14-4-2-3-13(16)12(14)9-18-11-5-6-11/h2-4,7-8,11,18H,5-6,9H2,1H3.
What are the key properties of N-[[2-chloro-6-(4-methylpyrimidin-2-yl)sulfanylphenyl]methyl]cyclopropanamine?
N-[[2-chloro-6-(4-methylpyrimidin-2-yl)sulfanylphenyl]methyl]cyclopropanamine has a molecular weight of 305.83 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-6-(4-methylpyrimidin-2-yl)sulfanylphenyl]methyl]cyclopropanamine is sourced from PubChem (CID 63807191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).