N-[[2-[(3-chlorophenyl)sulfanylmethyl]pyrimidin-5-yl]methyl]-2-methylpropan-1-amine

C16H20ClN3S — CID 66147706

IUPACN-[[2-[(3-chlorophenyl)sulfanylmethyl]pyrimidin-5-yl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1cnc(CSc2cccc(Cl)c2)nc1
InChIInChI=1S/C16H20ClN3S/c1-12(2)7-18-8-13-9-19-16(20-10-13)11-21-15-5-3-4-14(17)6-15/h3-6,9-10,12,18H,7-8,11H2,1-2H3
InChIKeyFSQVLVNEBIAAQG-UHFFFAOYSA-N
MW321.88 g/mol
LogP4.17
Rot. Bonds7

About N-[[2-[(3-chlorophenyl)sulfanylmethyl]pyrimidin-5-yl]methyl]-2-methylpropan-1-amine

N-[[2-[(3-chlorophenyl)sulfanylmethyl]pyrimidin-5-yl]methyl]-2-methylpropan-1-amine (PubChem CID 66147706) has the molecular formula C16H20ClN3S and a molecular weight of 321.88 g/mol. Its IUPAC name is N-[[2-[(3-chlorophenyl)sulfanylmethyl]pyrimidin-5-yl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[2-[(3-chlorophenyl)sulfanylmethyl]pyrimidin-5-yl]methyl]-2-methylpropan-1-amine
PubChem CID66147706
Molecular FormulaC16H20ClN3S
Molecular Weight321.88 g/mol
Exact Mass321.11
IUPAC NameN-[[2-[(3-chlorophenyl)sulfanylmethyl]pyrimidin-5-yl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1cnc(CSc2cccc(Cl)c2)nc1
InChIInChI=1S/C16H20ClN3S/c1-12(2)7-18-8-13-9-19-16(20-10-13)11-21-15-5-3-4-14(17)6-15/h3-6,9-10,12,18H,7-8,11H2,1-2H3
InChIKeyFSQVLVNEBIAAQG-UHFFFAOYSA-N
XLogP4.17
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.88
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[(3-chlorophenyl)sulfanylmethyl]pyrimidin-5-yl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[2-[(3-chlorophenyl)sulfanylmethyl]pyrimidin-5-yl]methyl]-2-methylpropan-1-amine (CID 66147706) is N-[[2-[(3-chlorophenyl)sulfanylmethyl]pyrimidin-5-yl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[2-[(3-chlorophenyl)sulfanylmethyl]pyrimidin-5-yl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[2-[(3-chlorophenyl)sulfanylmethyl]pyrimidin-5-yl]methyl]-2-methylpropan-1-amine is CC(C)CNCc1cnc(CSc2cccc(Cl)c2)nc1.
What is the InChIKey of N-[[2-[(3-chlorophenyl)sulfanylmethyl]pyrimidin-5-yl]methyl]-2-methylpropan-1-amine?
The InChIKey is FSQVLVNEBIAAQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3S/c1-12(2)7-18-8-13-9-19-16(20-10-13)11-21-15-5-3-4-14(17)6-15/h3-6,9-10,12,18H,7-8,11H2,1-2H3.
What are the key properties of N-[[2-[(3-chlorophenyl)sulfanylmethyl]pyrimidin-5-yl]methyl]-2-methylpropan-1-amine?
N-[[2-[(3-chlorophenyl)sulfanylmethyl]pyrimidin-5-yl]methyl]-2-methylpropan-1-amine has a molecular weight of 321.88 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(3-chlorophenyl)sulfanylmethyl]pyrimidin-5-yl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 66147706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).