5-[3,5-bis(ethylsulfanyl)phenyl]-1-methyl-5,6-dihydro-4H-pyrimidin-2-amine

C15H23N3S2 — CID 70507541

IUPAC5-[3,5-bis(ethylsulfanyl)phenyl]-1-methyl-5,6-dihydro-4H-pyrimidin-2-amine
SMILESCCSc1cc(SCC)cc(C2CN=C(N)N(C)C2)c1
InChIInChI=1S/C15H23N3S2/c1-4-19-13-6-11(7-14(8-13)20-5-2)12-9-17-15(16)18(3)10-12/h6-8,12H,4-5,9-10H2,1-3H3,(H2,16,17)
InChIKeyJYNXVPRKVXDDIL-UHFFFAOYSA-N
MW309.50 g/mol
LogP3.25
Rot. Bonds5

About 5-[3,5-bis(ethylsulfanyl)phenyl]-1-methyl-5,6-dihydro-4H-pyrimidin-2-amine

5-[3,5-bis(ethylsulfanyl)phenyl]-1-methyl-5,6-dihydro-4H-pyrimidin-2-amine (PubChem CID 70507541) has the molecular formula C15H23N3S2 and a molecular weight of 309.50 g/mol. Its IUPAC name is 5-[3,5-bis(ethylsulfanyl)phenyl]-1-methyl-5,6-dihydro-4H-pyrimidin-2-amine.

Molecular Properties

Compound Name5-[3,5-bis(ethylsulfanyl)phenyl]-1-methyl-5,6-dihydro-4H-pyrimidin-2-amine
PubChem CID70507541
Molecular FormulaC15H23N3S2
Molecular Weight309.50 g/mol
Exact Mass309.13
IUPAC Name5-[3,5-bis(ethylsulfanyl)phenyl]-1-methyl-5,6-dihydro-4H-pyrimidin-2-amine
SMILESCCSc1cc(SCC)cc(C2CN=C(N)N(C)C2)c1
InChIInChI=1S/C15H23N3S2/c1-4-19-13-6-11(7-14(8-13)20-5-2)12-9-17-15(16)18(3)10-12/h6-8,12H,4-5,9-10H2,1-3H3,(H2,16,17)
InChIKeyJYNXVPRKVXDDIL-UHFFFAOYSA-N
XLogP3.25
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.50
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3,5-bis(ethylsulfanyl)phenyl]-1-methyl-5,6-dihydro-4H-pyrimidin-2-amine?
The IUPAC name of 5-[3,5-bis(ethylsulfanyl)phenyl]-1-methyl-5,6-dihydro-4H-pyrimidin-2-amine (CID 70507541) is 5-[3,5-bis(ethylsulfanyl)phenyl]-1-methyl-5,6-dihydro-4H-pyrimidin-2-amine.
What is the SMILES notation for 5-[3,5-bis(ethylsulfanyl)phenyl]-1-methyl-5,6-dihydro-4H-pyrimidin-2-amine?
The canonical SMILES for 5-[3,5-bis(ethylsulfanyl)phenyl]-1-methyl-5,6-dihydro-4H-pyrimidin-2-amine is CCSc1cc(SCC)cc(C2CN=C(N)N(C)C2)c1.
What is the InChIKey of 5-[3,5-bis(ethylsulfanyl)phenyl]-1-methyl-5,6-dihydro-4H-pyrimidin-2-amine?
The InChIKey is JYNXVPRKVXDDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3S2/c1-4-19-13-6-11(7-14(8-13)20-5-2)12-9-17-15(16)18(3)10-12/h6-8,12H,4-5,9-10H2,1-3H3,(H2,16,17).
What are the key properties of 5-[3,5-bis(ethylsulfanyl)phenyl]-1-methyl-5,6-dihydro-4H-pyrimidin-2-amine?
5-[3,5-bis(ethylsulfanyl)phenyl]-1-methyl-5,6-dihydro-4H-pyrimidin-2-amine has a molecular weight of 309.50 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,5-bis(ethylsulfanyl)phenyl]-1-methyl-5,6-dihydro-4H-pyrimidin-2-amine is sourced from PubChem (CID 70507541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).