6-N-(2-methoxyethyl)-4-N-piperidin-4-ylpyrimidine-4,6-diamine

C12H21N5O — CID 94672485

IUPAC6-N-(2-methoxyethyl)-4-N-piperidin-4-ylpyrimidine-4,6-diamine
SMILESCOCCNc1cc(NC2CCNCC2)ncn1
InChIInChI=1S/C12H21N5O/c1-18-7-6-14-11-8-12(16-9-15-11)17-10-2-4-13-5-3-10/h8-10,13H,2-7H2,1H3,(H2,14,15,16,17)
InChIKeyOBWWXDCEYCJSOV-UHFFFAOYSA-N
MW251.33 g/mol
LogP0.70
Rot. Bonds6

About 6-N-(2-methoxyethyl)-4-N-piperidin-4-ylpyrimidine-4,6-diamine

6-N-(2-methoxyethyl)-4-N-piperidin-4-ylpyrimidine-4,6-diamine (PubChem CID 94672485) has the molecular formula C12H21N5O and a molecular weight of 251.33 g/mol. Its IUPAC name is 6-N-(2-methoxyethyl)-4-N-piperidin-4-ylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(2-methoxyethyl)-4-N-piperidin-4-ylpyrimidine-4,6-diamine
PubChem CID94672485
Molecular FormulaC12H21N5O
Molecular Weight251.33 g/mol
Exact Mass251.17
IUPAC Name6-N-(2-methoxyethyl)-4-N-piperidin-4-ylpyrimidine-4,6-diamine
SMILESCOCCNc1cc(NC2CCNCC2)ncn1
InChIInChI=1S/C12H21N5O/c1-18-7-6-14-11-8-12(16-9-15-11)17-10-2-4-13-5-3-10/h8-10,13H,2-7H2,1H3,(H2,14,15,16,17)
InChIKeyOBWWXDCEYCJSOV-UHFFFAOYSA-N
XLogP0.70
TPSA71.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 6-N-(2-methoxyethyl)-4-N-piperidin-4-ylpyrimidine-4,6-diamine?
The IUPAC name of 6-N-(2-methoxyethyl)-4-N-piperidin-4-ylpyrimidine-4,6-diamine (CID 94672485) is 6-N-(2-methoxyethyl)-4-N-piperidin-4-ylpyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(2-methoxyethyl)-4-N-piperidin-4-ylpyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(2-methoxyethyl)-4-N-piperidin-4-ylpyrimidine-4,6-diamine is COCCNc1cc(NC2CCNCC2)ncn1.
What is the InChIKey of 6-N-(2-methoxyethyl)-4-N-piperidin-4-ylpyrimidine-4,6-diamine?
The InChIKey is OBWWXDCEYCJSOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O/c1-18-7-6-14-11-8-12(16-9-15-11)17-10-2-4-13-5-3-10/h8-10,13H,2-7H2,1H3,(H2,14,15,16,17).
What are the key properties of 6-N-(2-methoxyethyl)-4-N-piperidin-4-ylpyrimidine-4,6-diamine?
6-N-(2-methoxyethyl)-4-N-piperidin-4-ylpyrimidine-4,6-diamine has a molecular weight of 251.33 g/mol, XLogP of 0.70, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(2-methoxyethyl)-4-N-piperidin-4-ylpyrimidine-4,6-diamine is sourced from PubChem (CID 94672485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).