N-methyl-2-(1,4-oxathian-2-yl)-6-propan-2-ylpyrimidin-4-amine

C12H19N3OS — CID 79970387

IUPACN-methyl-2-(1,4-oxathian-2-yl)-6-propan-2-ylpyrimidin-4-amine
SMILESCNc1cc(C(C)C)nc(C2CSCCO2)n1
InChIInChI=1S/C12H19N3OS/c1-8(2)9-6-11(13-3)15-12(14-9)10-7-17-5-4-16-10/h6,8,10H,4-5,7H2,1-3H3,(H,13,14,15)
InChIKeyPTNRLJJUOMLMEP-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.45
Rot. Bonds3

About N-methyl-2-(1,4-oxathian-2-yl)-6-propan-2-ylpyrimidin-4-amine

N-methyl-2-(1,4-oxathian-2-yl)-6-propan-2-ylpyrimidin-4-amine (PubChem CID 79970387) has the molecular formula C12H19N3OS and a molecular weight of 253.37 g/mol. Its IUPAC name is N-methyl-2-(1,4-oxathian-2-yl)-6-propan-2-ylpyrimidin-4-amine.

Molecular Properties

Compound NameN-methyl-2-(1,4-oxathian-2-yl)-6-propan-2-ylpyrimidin-4-amine
PubChem CID79970387
Molecular FormulaC12H19N3OS
Molecular Weight253.37 g/mol
Exact Mass253.12
IUPAC NameN-methyl-2-(1,4-oxathian-2-yl)-6-propan-2-ylpyrimidin-4-amine
SMILESCNc1cc(C(C)C)nc(C2CSCCO2)n1
InChIInChI=1S/C12H19N3OS/c1-8(2)9-6-11(13-3)15-12(14-9)10-7-17-5-4-16-10/h6,8,10H,4-5,7H2,1-3H3,(H,13,14,15)
InChIKeyPTNRLJJUOMLMEP-UHFFFAOYSA-N
XLogP2.45
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-(1,4-oxathian-2-yl)-6-propan-2-ylpyrimidin-4-amine?
The IUPAC name of N-methyl-2-(1,4-oxathian-2-yl)-6-propan-2-ylpyrimidin-4-amine (CID 79970387) is N-methyl-2-(1,4-oxathian-2-yl)-6-propan-2-ylpyrimidin-4-amine.
What is the SMILES notation for N-methyl-2-(1,4-oxathian-2-yl)-6-propan-2-ylpyrimidin-4-amine?
The canonical SMILES for N-methyl-2-(1,4-oxathian-2-yl)-6-propan-2-ylpyrimidin-4-amine is CNc1cc(C(C)C)nc(C2CSCCO2)n1.
What is the InChIKey of N-methyl-2-(1,4-oxathian-2-yl)-6-propan-2-ylpyrimidin-4-amine?
The InChIKey is PTNRLJJUOMLMEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3OS/c1-8(2)9-6-11(13-3)15-12(14-9)10-7-17-5-4-16-10/h6,8,10H,4-5,7H2,1-3H3,(H,13,14,15).
What are the key properties of N-methyl-2-(1,4-oxathian-2-yl)-6-propan-2-ylpyrimidin-4-amine?
N-methyl-2-(1,4-oxathian-2-yl)-6-propan-2-ylpyrimidin-4-amine has a molecular weight of 253.37 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-(1,4-oxathian-2-yl)-6-propan-2-ylpyrimidin-4-amine is sourced from PubChem (CID 79970387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).