N-[3-[4,6-dimethyl-2-(methylsulfonylmethyl)pyrimidin-5-yl]propyl]-2-methylpropan-1-amine

C15H27N3O2S — CID 62745801

IUPACN-[3-[4,6-dimethyl-2-(methylsulfonylmethyl)pyrimidin-5-yl]propyl]-2-methylpropan-1-amine
SMILESCc1nc(CS(C)(=O)=O)nc(C)c1CCCNCC(C)C
InChIInChI=1S/C15H27N3O2S/c1-11(2)9-16-8-6-7-14-12(3)17-15(18-13(14)4)10-21(5,19)20/h11,16H,6-10H2,1-5H3
InChIKeySMDVOYYECFZTTA-UHFFFAOYSA-N
MW313.47 g/mol
LogP1.82
Rot. Bonds8

About N-[3-[4,6-dimethyl-2-(methylsulfonylmethyl)pyrimidin-5-yl]propyl]-2-methylpropan-1-amine

N-[3-[4,6-dimethyl-2-(methylsulfonylmethyl)pyrimidin-5-yl]propyl]-2-methylpropan-1-amine (PubChem CID 62745801) has the molecular formula C15H27N3O2S and a molecular weight of 313.47 g/mol. Its IUPAC name is N-[3-[4,6-dimethyl-2-(methylsulfonylmethyl)pyrimidin-5-yl]propyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[3-[4,6-dimethyl-2-(methylsulfonylmethyl)pyrimidin-5-yl]propyl]-2-methylpropan-1-amine
PubChem CID62745801
Molecular FormulaC15H27N3O2S
Molecular Weight313.47 g/mol
Exact Mass313.18
IUPAC NameN-[3-[4,6-dimethyl-2-(methylsulfonylmethyl)pyrimidin-5-yl]propyl]-2-methylpropan-1-amine
SMILESCc1nc(CS(C)(=O)=O)nc(C)c1CCCNCC(C)C
InChIInChI=1S/C15H27N3O2S/c1-11(2)9-16-8-6-7-14-12(3)17-15(18-13(14)4)10-21(5,19)20/h11,16H,6-10H2,1-5H3
InChIKeySMDVOYYECFZTTA-UHFFFAOYSA-N
XLogP1.82
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.47
LogP ≤ 51.82
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-[3-[4,6-dimethyl-2-(methylsulfonylmethyl)pyrimidin-5-yl]propyl]-2-methylpropan-1-amine?
The IUPAC name of N-[3-[4,6-dimethyl-2-(methylsulfonylmethyl)pyrimidin-5-yl]propyl]-2-methylpropan-1-amine (CID 62745801) is N-[3-[4,6-dimethyl-2-(methylsulfonylmethyl)pyrimidin-5-yl]propyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[3-[4,6-dimethyl-2-(methylsulfonylmethyl)pyrimidin-5-yl]propyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[3-[4,6-dimethyl-2-(methylsulfonylmethyl)pyrimidin-5-yl]propyl]-2-methylpropan-1-amine is Cc1nc(CS(C)(=O)=O)nc(C)c1CCCNCC(C)C.
What is the InChIKey of N-[3-[4,6-dimethyl-2-(methylsulfonylmethyl)pyrimidin-5-yl]propyl]-2-methylpropan-1-amine?
The InChIKey is SMDVOYYECFZTTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O2S/c1-11(2)9-16-8-6-7-14-12(3)17-15(18-13(14)4)10-21(5,19)20/h11,16H,6-10H2,1-5H3.
What are the key properties of N-[3-[4,6-dimethyl-2-(methylsulfonylmethyl)pyrimidin-5-yl]propyl]-2-methylpropan-1-amine?
N-[3-[4,6-dimethyl-2-(methylsulfonylmethyl)pyrimidin-5-yl]propyl]-2-methylpropan-1-amine has a molecular weight of 313.47 g/mol, XLogP of 1.82, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4,6-dimethyl-2-(methylsulfonylmethyl)pyrimidin-5-yl]propyl]-2-methylpropan-1-amine is sourced from PubChem (CID 62745801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).