N-[[2-(phenylsulfanylmethyl)pyrimidin-4-yl]methyl]propan-1-amine

C15H19N3S — CID 65143640

IUPACN-[[2-(phenylsulfanylmethyl)pyrimidin-4-yl]methyl]propan-1-amine
SMILESCCCNCc1ccnc(CSc2ccccc2)n1
InChIInChI=1S/C15H19N3S/c1-2-9-16-11-13-8-10-17-15(18-13)12-19-14-6-4-3-5-7-14/h3-8,10,16H,2,9,11-12H2,1H3
InChIKeyDMNBJBBURIYELD-UHFFFAOYSA-N
MW273.41 g/mol
LogP3.27
Rot. Bonds7

About N-[[2-(phenylsulfanylmethyl)pyrimidin-4-yl]methyl]propan-1-amine

N-[[2-(phenylsulfanylmethyl)pyrimidin-4-yl]methyl]propan-1-amine (PubChem CID 65143640) has the molecular formula C15H19N3S and a molecular weight of 273.41 g/mol. Its IUPAC name is N-[[2-(phenylsulfanylmethyl)pyrimidin-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-(phenylsulfanylmethyl)pyrimidin-4-yl]methyl]propan-1-amine
PubChem CID65143640
Molecular FormulaC15H19N3S
Molecular Weight273.41 g/mol
Exact Mass273.13
IUPAC NameN-[[2-(phenylsulfanylmethyl)pyrimidin-4-yl]methyl]propan-1-amine
SMILESCCCNCc1ccnc(CSc2ccccc2)n1
InChIInChI=1S/C15H19N3S/c1-2-9-16-11-13-8-10-17-15(18-13)12-19-14-6-4-3-5-7-14/h3-8,10,16H,2,9,11-12H2,1H3
InChIKeyDMNBJBBURIYELD-UHFFFAOYSA-N
XLogP3.27
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.41
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(phenylsulfanylmethyl)pyrimidin-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[2-(phenylsulfanylmethyl)pyrimidin-4-yl]methyl]propan-1-amine (CID 65143640) is N-[[2-(phenylsulfanylmethyl)pyrimidin-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-(phenylsulfanylmethyl)pyrimidin-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-(phenylsulfanylmethyl)pyrimidin-4-yl]methyl]propan-1-amine is CCCNCc1ccnc(CSc2ccccc2)n1.
What is the InChIKey of N-[[2-(phenylsulfanylmethyl)pyrimidin-4-yl]methyl]propan-1-amine?
The InChIKey is DMNBJBBURIYELD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3S/c1-2-9-16-11-13-8-10-17-15(18-13)12-19-14-6-4-3-5-7-14/h3-8,10,16H,2,9,11-12H2,1H3.
What are the key properties of N-[[2-(phenylsulfanylmethyl)pyrimidin-4-yl]methyl]propan-1-amine?
N-[[2-(phenylsulfanylmethyl)pyrimidin-4-yl]methyl]propan-1-amine has a molecular weight of 273.41 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(phenylsulfanylmethyl)pyrimidin-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 65143640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).