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

C17H29N3S — CID 80630948

IUPACN-[3-[4,6-dimethyl-2-(thiolan-2-yl)pyrimidin-5-yl]propyl]-2-methylpropan-1-amine
SMILESCc1nc(C2CCCS2)nc(C)c1CCCNCC(C)C
InChIInChI=1S/C17H29N3S/c1-12(2)11-18-9-5-7-15-13(3)19-17(20-14(15)4)16-8-6-10-21-16/h12,16,18H,5-11H2,1-4H3
InChIKeyQIYUKIWGXNVDFI-UHFFFAOYSA-N
MW307.51 g/mol
LogP3.84
Rot. Bonds7

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

N-[3-[4,6-dimethyl-2-(thiolan-2-yl)pyrimidin-5-yl]propyl]-2-methylpropan-1-amine (PubChem CID 80630948) has the molecular formula C17H29N3S and a molecular weight of 307.51 g/mol. Its IUPAC name is N-[3-[4,6-dimethyl-2-(thiolan-2-yl)pyrimidin-5-yl]propyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[3-[4,6-dimethyl-2-(thiolan-2-yl)pyrimidin-5-yl]propyl]-2-methylpropan-1-amine
PubChem CID80630948
Molecular FormulaC17H29N3S
Molecular Weight307.51 g/mol
Exact Mass307.21
IUPAC NameN-[3-[4,6-dimethyl-2-(thiolan-2-yl)pyrimidin-5-yl]propyl]-2-methylpropan-1-amine
SMILESCc1nc(C2CCCS2)nc(C)c1CCCNCC(C)C
InChIInChI=1S/C17H29N3S/c1-12(2)11-18-9-5-7-15-13(3)19-17(20-14(15)4)16-8-6-10-21-16/h12,16,18H,5-11H2,1-4H3
InChIKeyQIYUKIWGXNVDFI-UHFFFAOYSA-N
XLogP3.84
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.51
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(thiolan-2-yl)pyrimidin-5-yl]propyl]-2-methylpropan-1-amine?
The IUPAC name of N-[3-[4,6-dimethyl-2-(thiolan-2-yl)pyrimidin-5-yl]propyl]-2-methylpropan-1-amine (CID 80630948) is N-[3-[4,6-dimethyl-2-(thiolan-2-yl)pyrimidin-5-yl]propyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[3-[4,6-dimethyl-2-(thiolan-2-yl)pyrimidin-5-yl]propyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[3-[4,6-dimethyl-2-(thiolan-2-yl)pyrimidin-5-yl]propyl]-2-methylpropan-1-amine is Cc1nc(C2CCCS2)nc(C)c1CCCNCC(C)C.
What is the InChIKey of N-[3-[4,6-dimethyl-2-(thiolan-2-yl)pyrimidin-5-yl]propyl]-2-methylpropan-1-amine?
The InChIKey is QIYUKIWGXNVDFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3S/c1-12(2)11-18-9-5-7-15-13(3)19-17(20-14(15)4)16-8-6-10-21-16/h12,16,18H,5-11H2,1-4H3.
What are the key properties of N-[3-[4,6-dimethyl-2-(thiolan-2-yl)pyrimidin-5-yl]propyl]-2-methylpropan-1-amine?
N-[3-[4,6-dimethyl-2-(thiolan-2-yl)pyrimidin-5-yl]propyl]-2-methylpropan-1-amine has a molecular weight of 307.51 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4,6-dimethyl-2-(thiolan-2-yl)pyrimidin-5-yl]propyl]-2-methylpropan-1-amine is sourced from PubChem (CID 80630948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).