4-(3-methoxypropylsulfanyl)pyrimidin-2-amine

C8H13N3OS — CID 80890158

IUPAC4-(3-methoxypropylsulfanyl)pyrimidin-2-amine
SMILESCOCCCSc1ccnc(N)n1
InChIInChI=1S/C8H13N3OS/c1-12-5-2-6-13-7-3-4-10-8(9)11-7/h3-4H,2,5-6H2,1H3,(H2,9,10,11)
InChIKeyLJPQFWWMVMVXMP-UHFFFAOYSA-N
MW199.28 g/mol
LogP1.19
Rot. Bonds5

About 4-(3-methoxypropylsulfanyl)pyrimidin-2-amine

4-(3-methoxypropylsulfanyl)pyrimidin-2-amine (PubChem CID 80890158) has the molecular formula C8H13N3OS and a molecular weight of 199.28 g/mol. Its IUPAC name is 4-(3-methoxypropylsulfanyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-(3-methoxypropylsulfanyl)pyrimidin-2-amine
PubChem CID80890158
Molecular FormulaC8H13N3OS
Molecular Weight199.28 g/mol
Exact Mass199.08
IUPAC Name4-(3-methoxypropylsulfanyl)pyrimidin-2-amine
SMILESCOCCCSc1ccnc(N)n1
InChIInChI=1S/C8H13N3OS/c1-12-5-2-6-13-7-3-4-10-8(9)11-7/h3-4H,2,5-6H2,1H3,(H2,9,10,11)
InChIKeyLJPQFWWMVMVXMP-UHFFFAOYSA-N
XLogP1.19
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.28
LogP ≤ 51.19
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 4-(3-methoxypropylsulfanyl)pyrimidin-2-amine?
The IUPAC name of 4-(3-methoxypropylsulfanyl)pyrimidin-2-amine (CID 80890158) is 4-(3-methoxypropylsulfanyl)pyrimidin-2-amine.
What is the SMILES notation for 4-(3-methoxypropylsulfanyl)pyrimidin-2-amine?
The canonical SMILES for 4-(3-methoxypropylsulfanyl)pyrimidin-2-amine is COCCCSc1ccnc(N)n1.
What is the InChIKey of 4-(3-methoxypropylsulfanyl)pyrimidin-2-amine?
The InChIKey is LJPQFWWMVMVXMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3OS/c1-12-5-2-6-13-7-3-4-10-8(9)11-7/h3-4H,2,5-6H2,1H3,(H2,9,10,11).
What are the key properties of 4-(3-methoxypropylsulfanyl)pyrimidin-2-amine?
4-(3-methoxypropylsulfanyl)pyrimidin-2-amine has a molecular weight of 199.28 g/mol, XLogP of 1.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxypropylsulfanyl)pyrimidin-2-amine is sourced from PubChem (CID 80890158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).