6-(methoxymethyl)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]pyrimidin-4-amine

C16H21N3OS — CID 72875998

IUPAC6-(methoxymethyl)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]pyrimidin-4-amine
SMILESCOCc1cc(NCCSCc2ccccc2C)ncn1
InChIInChI=1S/C16H21N3OS/c1-13-5-3-4-6-14(13)11-21-8-7-17-16-9-15(10-20-2)18-12-19-16/h3-6,9,12H,7-8,10-11H2,1-2H3,(H,17,18,19)
InChIKeyPGOKVGUNGGEGGX-UHFFFAOYSA-N
MW303.43 g/mol
LogP3.28
Rot. Bonds8

About 6-(methoxymethyl)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]pyrimidin-4-amine

6-(methoxymethyl)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]pyrimidin-4-amine (PubChem CID 72875998) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is 6-(methoxymethyl)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-(methoxymethyl)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]pyrimidin-4-amine
PubChem CID72875998
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name6-(methoxymethyl)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]pyrimidin-4-amine
SMILESCOCc1cc(NCCSCc2ccccc2C)ncn1
InChIInChI=1S/C16H21N3OS/c1-13-5-3-4-6-14(13)11-21-8-7-17-16-9-15(10-20-2)18-12-19-16/h3-6,9,12H,7-8,10-11H2,1-2H3,(H,17,18,19)
InChIKeyPGOKVGUNGGEGGX-UHFFFAOYSA-N
XLogP3.28
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 53.28
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 6-(methoxymethyl)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]pyrimidin-4-amine?
The IUPAC name of 6-(methoxymethyl)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]pyrimidin-4-amine (CID 72875998) is 6-(methoxymethyl)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]pyrimidin-4-amine.
What is the SMILES notation for 6-(methoxymethyl)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]pyrimidin-4-amine?
The canonical SMILES for 6-(methoxymethyl)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]pyrimidin-4-amine is COCc1cc(NCCSCc2ccccc2C)ncn1.
What is the InChIKey of 6-(methoxymethyl)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]pyrimidin-4-amine?
The InChIKey is PGOKVGUNGGEGGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-13-5-3-4-6-14(13)11-21-8-7-17-16-9-15(10-20-2)18-12-19-16/h3-6,9,12H,7-8,10-11H2,1-2H3,(H,17,18,19).
What are the key properties of 6-(methoxymethyl)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]pyrimidin-4-amine?
6-(methoxymethyl)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]pyrimidin-4-amine has a molecular weight of 303.43 g/mol, XLogP of 3.28, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(methoxymethyl)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]pyrimidin-4-amine is sourced from PubChem (CID 72875998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).