N-(2-benzylsulfanylethyl)-2-methyl-6-[(3R)-oxolan-3-yl]pyrimidin-4-amine

C18H23N3OS — CID 126430241

IUPACN-(2-benzylsulfanylethyl)-2-methyl-6-[(3R)-oxolan-3-yl]pyrimidin-4-amine
SMILESCc1nc(NCCSCc2ccccc2)cc([C@H]2CCOC2)n1
InChIInChI=1S/C18H23N3OS/c1-14-20-17(16-7-9-22-12-16)11-18(21-14)19-8-10-23-13-15-5-3-2-4-6-15/h2-6,11,16H,7-10,12-13H2,1H3,(H,19,20,21)/t16-/m0/s1
InChIKeyPYOBXTSCCQTATD-INIZCTEOSA-N
MW329.47 g/mol
LogP3.63
Rot. Bonds7

About N-(2-benzylsulfanylethyl)-2-methyl-6-[(3R)-oxolan-3-yl]pyrimidin-4-amine

N-(2-benzylsulfanylethyl)-2-methyl-6-[(3R)-oxolan-3-yl]pyrimidin-4-amine (PubChem CID 126430241) has the molecular formula C18H23N3OS and a molecular weight of 329.47 g/mol. Its IUPAC name is N-(2-benzylsulfanylethyl)-2-methyl-6-[(3R)-oxolan-3-yl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(2-benzylsulfanylethyl)-2-methyl-6-[(3R)-oxolan-3-yl]pyrimidin-4-amine
PubChem CID126430241
Molecular FormulaC18H23N3OS
Molecular Weight329.47 g/mol
Exact Mass329.16
IUPAC NameN-(2-benzylsulfanylethyl)-2-methyl-6-[(3R)-oxolan-3-yl]pyrimidin-4-amine
SMILESCc1nc(NCCSCc2ccccc2)cc([C@H]2CCOC2)n1
InChIInChI=1S/C18H23N3OS/c1-14-20-17(16-7-9-22-12-16)11-18(21-14)19-8-10-23-13-15-5-3-2-4-6-15/h2-6,11,16H,7-10,12-13H2,1H3,(H,19,20,21)/t16-/m0/s1
InChIKeyPYOBXTSCCQTATD-INIZCTEOSA-N
XLogP3.63
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-benzylsulfanylethyl)-2-methyl-6-[(3R)-oxolan-3-yl]pyrimidin-4-amine?
The IUPAC name of N-(2-benzylsulfanylethyl)-2-methyl-6-[(3R)-oxolan-3-yl]pyrimidin-4-amine (CID 126430241) is N-(2-benzylsulfanylethyl)-2-methyl-6-[(3R)-oxolan-3-yl]pyrimidin-4-amine.
What is the SMILES notation for N-(2-benzylsulfanylethyl)-2-methyl-6-[(3R)-oxolan-3-yl]pyrimidin-4-amine?
The canonical SMILES for N-(2-benzylsulfanylethyl)-2-methyl-6-[(3R)-oxolan-3-yl]pyrimidin-4-amine is Cc1nc(NCCSCc2ccccc2)cc([C@H]2CCOC2)n1.
What is the InChIKey of N-(2-benzylsulfanylethyl)-2-methyl-6-[(3R)-oxolan-3-yl]pyrimidin-4-amine?
The InChIKey is PYOBXTSCCQTATD-INIZCTEOSA-N. The full InChI is InChI=1S/C18H23N3OS/c1-14-20-17(16-7-9-22-12-16)11-18(21-14)19-8-10-23-13-15-5-3-2-4-6-15/h2-6,11,16H,7-10,12-13H2,1H3,(H,19,20,21)/t16-/m0/s1.
What are the key properties of N-(2-benzylsulfanylethyl)-2-methyl-6-[(3R)-oxolan-3-yl]pyrimidin-4-amine?
N-(2-benzylsulfanylethyl)-2-methyl-6-[(3R)-oxolan-3-yl]pyrimidin-4-amine has a molecular weight of 329.47 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzylsulfanylethyl)-2-methyl-6-[(3R)-oxolan-3-yl]pyrimidin-4-amine is sourced from PubChem (CID 126430241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).