N-ethyl-6-phenyl-2-(propylsulfanylmethyl)pyrimidin-4-amine

C16H21N3S — CID 65129120

IUPACN-ethyl-6-phenyl-2-(propylsulfanylmethyl)pyrimidin-4-amine
SMILESCCCSCc1nc(NCC)cc(-c2ccccc2)n1
InChIInChI=1S/C16H21N3S/c1-3-10-20-12-16-18-14(11-15(19-16)17-4-2)13-8-6-5-7-9-13/h5-9,11H,3-4,10,12H2,1-2H3,(H,17,18,19)
InChIKeyDOQHUKDXUDYKMK-UHFFFAOYSA-N
MW287.43 g/mol
LogP4.22
Rot. Bonds7

About N-ethyl-6-phenyl-2-(propylsulfanylmethyl)pyrimidin-4-amine

N-ethyl-6-phenyl-2-(propylsulfanylmethyl)pyrimidin-4-amine (PubChem CID 65129120) has the molecular formula C16H21N3S and a molecular weight of 287.43 g/mol. Its IUPAC name is N-ethyl-6-phenyl-2-(propylsulfanylmethyl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-ethyl-6-phenyl-2-(propylsulfanylmethyl)pyrimidin-4-amine
PubChem CID65129120
Molecular FormulaC16H21N3S
Molecular Weight287.43 g/mol
Exact Mass287.15
IUPAC NameN-ethyl-6-phenyl-2-(propylsulfanylmethyl)pyrimidin-4-amine
SMILESCCCSCc1nc(NCC)cc(-c2ccccc2)n1
InChIInChI=1S/C16H21N3S/c1-3-10-20-12-16-18-14(11-15(19-16)17-4-2)13-8-6-5-7-9-13/h5-9,11H,3-4,10,12H2,1-2H3,(H,17,18,19)
InChIKeyDOQHUKDXUDYKMK-UHFFFAOYSA-N
XLogP4.22
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 54.22
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-ethyl-6-phenyl-2-(propylsulfanylmethyl)pyrimidin-4-amine?
The IUPAC name of N-ethyl-6-phenyl-2-(propylsulfanylmethyl)pyrimidin-4-amine (CID 65129120) is N-ethyl-6-phenyl-2-(propylsulfanylmethyl)pyrimidin-4-amine.
What is the SMILES notation for N-ethyl-6-phenyl-2-(propylsulfanylmethyl)pyrimidin-4-amine?
The canonical SMILES for N-ethyl-6-phenyl-2-(propylsulfanylmethyl)pyrimidin-4-amine is CCCSCc1nc(NCC)cc(-c2ccccc2)n1.
What is the InChIKey of N-ethyl-6-phenyl-2-(propylsulfanylmethyl)pyrimidin-4-amine?
The InChIKey is DOQHUKDXUDYKMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3S/c1-3-10-20-12-16-18-14(11-15(19-16)17-4-2)13-8-6-5-7-9-13/h5-9,11H,3-4,10,12H2,1-2H3,(H,17,18,19).
What are the key properties of N-ethyl-6-phenyl-2-(propylsulfanylmethyl)pyrimidin-4-amine?
N-ethyl-6-phenyl-2-(propylsulfanylmethyl)pyrimidin-4-amine has a molecular weight of 287.43 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-6-phenyl-2-(propylsulfanylmethyl)pyrimidin-4-amine is sourced from PubChem (CID 65129120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).