2-[[6-[(1-methylpyrrolidin-3-yl)amino]pyrimidin-4-yl]amino]ethanethiol

C11H19N5S — CID 115264399

IUPAC2-[[6-[(1-methylpyrrolidin-3-yl)amino]pyrimidin-4-yl]amino]ethanethiol
SMILESCN1CCC(Nc2cc(NCCS)ncn2)C1
InChIInChI=1S/C11H19N5S/c1-16-4-2-9(7-16)15-11-6-10(12-3-5-17)13-8-14-11/h6,8-9,17H,2-5,7H2,1H3,(H2,12,13,14,15)
InChIKeyUWWBCPNMUXRTRR-UHFFFAOYSA-N
MW253.37 g/mol
LogP0.93
Rot. Bonds5

About 2-[[6-[(1-methylpyrrolidin-3-yl)amino]pyrimidin-4-yl]amino]ethanethiol

2-[[6-[(1-methylpyrrolidin-3-yl)amino]pyrimidin-4-yl]amino]ethanethiol (PubChem CID 115264399) has the molecular formula C11H19N5S and a molecular weight of 253.37 g/mol. Its IUPAC name is 2-[[6-[(1-methylpyrrolidin-3-yl)amino]pyrimidin-4-yl]amino]ethanethiol.

Molecular Properties

Compound Name2-[[6-[(1-methylpyrrolidin-3-yl)amino]pyrimidin-4-yl]amino]ethanethiol
PubChem CID115264399
Molecular FormulaC11H19N5S
Molecular Weight253.37 g/mol
Exact Mass253.14
IUPAC Name2-[[6-[(1-methylpyrrolidin-3-yl)amino]pyrimidin-4-yl]amino]ethanethiol
SMILESCN1CCC(Nc2cc(NCCS)ncn2)C1
InChIInChI=1S/C11H19N5S/c1-16-4-2-9(7-16)15-11-6-10(12-3-5-17)13-8-14-11/h6,8-9,17H,2-5,7H2,1H3,(H2,12,13,14,15)
InChIKeyUWWBCPNMUXRTRR-UHFFFAOYSA-N
XLogP0.93
TPSA53.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(1-methylpyrrolidin-3-yl)amino]pyrimidin-4-yl]amino]ethanethiol?
The IUPAC name of 2-[[6-[(1-methylpyrrolidin-3-yl)amino]pyrimidin-4-yl]amino]ethanethiol (CID 115264399) is 2-[[6-[(1-methylpyrrolidin-3-yl)amino]pyrimidin-4-yl]amino]ethanethiol.
What is the SMILES notation for 2-[[6-[(1-methylpyrrolidin-3-yl)amino]pyrimidin-4-yl]amino]ethanethiol?
The canonical SMILES for 2-[[6-[(1-methylpyrrolidin-3-yl)amino]pyrimidin-4-yl]amino]ethanethiol is CN1CCC(Nc2cc(NCCS)ncn2)C1.
What is the InChIKey of 2-[[6-[(1-methylpyrrolidin-3-yl)amino]pyrimidin-4-yl]amino]ethanethiol?
The InChIKey is UWWBCPNMUXRTRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5S/c1-16-4-2-9(7-16)15-11-6-10(12-3-5-17)13-8-14-11/h6,8-9,17H,2-5,7H2,1H3,(H2,12,13,14,15).
What are the key properties of 2-[[6-[(1-methylpyrrolidin-3-yl)amino]pyrimidin-4-yl]amino]ethanethiol?
2-[[6-[(1-methylpyrrolidin-3-yl)amino]pyrimidin-4-yl]amino]ethanethiol has a molecular weight of 253.37 g/mol, XLogP of 0.93, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(1-methylpyrrolidin-3-yl)amino]pyrimidin-4-yl]amino]ethanethiol is sourced from PubChem (CID 115264399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).