6-(3-methoxypropylsulfanyl)-2-phenylpyrimidin-4-amine

C14H17N3OS — CID 112559946

IUPAC6-(3-methoxypropylsulfanyl)-2-phenylpyrimidin-4-amine
SMILESCOCCCSc1cc(N)nc(-c2ccccc2)n1
InChIInChI=1S/C14H17N3OS/c1-18-8-5-9-19-13-10-12(15)16-14(17-13)11-6-3-2-4-7-11/h2-4,6-7,10H,5,8-9H2,1H3,(H2,15,16,17)
InChIKeyJWVXHOHHDATGHN-UHFFFAOYSA-N
MW275.38 g/mol
LogP2.85
Rot. Bonds6

About 6-(3-methoxypropylsulfanyl)-2-phenylpyrimidin-4-amine

6-(3-methoxypropylsulfanyl)-2-phenylpyrimidin-4-amine (PubChem CID 112559946) has the molecular formula C14H17N3OS and a molecular weight of 275.38 g/mol. Its IUPAC name is 6-(3-methoxypropylsulfanyl)-2-phenylpyrimidin-4-amine.

Molecular Properties

Compound Name6-(3-methoxypropylsulfanyl)-2-phenylpyrimidin-4-amine
PubChem CID112559946
Molecular FormulaC14H17N3OS
Molecular Weight275.38 g/mol
Exact Mass275.11
IUPAC Name6-(3-methoxypropylsulfanyl)-2-phenylpyrimidin-4-amine
SMILESCOCCCSc1cc(N)nc(-c2ccccc2)n1
InChIInChI=1S/C14H17N3OS/c1-18-8-5-9-19-13-10-12(15)16-14(17-13)11-6-3-2-4-7-11/h2-4,6-7,10H,5,8-9H2,1H3,(H2,15,16,17)
InChIKeyJWVXHOHHDATGHN-UHFFFAOYSA-N
XLogP2.85
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.38
LogP ≤ 52.85
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-(3-methoxypropylsulfanyl)-2-phenylpyrimidin-4-amine?
The IUPAC name of 6-(3-methoxypropylsulfanyl)-2-phenylpyrimidin-4-amine (CID 112559946) is 6-(3-methoxypropylsulfanyl)-2-phenylpyrimidin-4-amine.
What is the SMILES notation for 6-(3-methoxypropylsulfanyl)-2-phenylpyrimidin-4-amine?
The canonical SMILES for 6-(3-methoxypropylsulfanyl)-2-phenylpyrimidin-4-amine is COCCCSc1cc(N)nc(-c2ccccc2)n1.
What is the InChIKey of 6-(3-methoxypropylsulfanyl)-2-phenylpyrimidin-4-amine?
The InChIKey is JWVXHOHHDATGHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3OS/c1-18-8-5-9-19-13-10-12(15)16-14(17-13)11-6-3-2-4-7-11/h2-4,6-7,10H,5,8-9H2,1H3,(H2,15,16,17).
What are the key properties of 6-(3-methoxypropylsulfanyl)-2-phenylpyrimidin-4-amine?
6-(3-methoxypropylsulfanyl)-2-phenylpyrimidin-4-amine has a molecular weight of 275.38 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methoxypropylsulfanyl)-2-phenylpyrimidin-4-amine is sourced from PubChem (CID 112559946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).