3-[2-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)oxypropoxy]phenyl]-N-propan-2-ylsulfonylpropanamide

C21H31N5O5S — CID 162540400

IUPAC3-[2-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)oxypropoxy]phenyl]-N-propan-2-ylsulfonylpropanamide
SMILESCCc1nc(N)nc(N)c1OCCCOc1ccccc1CCC(=O)NS(=O)(=O)C(C)C
InChIInChI=1S/C21H31N5O5S/c1-4-16-19(20(22)25-21(23)24-16)31-13-7-12-30-17-9-6-5-8-15(17)10-11-18(27)26-32(28,29)14(2)3/h5-6,8-9,14H,4,7,10-13H2,1-3H3,(H,26,27)(H4,22,23,24,25)
InChIKeyQXPZUWQEJRSGQD-UHFFFAOYSA-N
MW465.58 g/mol
LogP1.84
Rot. Bonds12

About 3-[2-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)oxypropoxy]phenyl]-N-propan-2-ylsulfonylpropanamide

3-[2-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)oxypropoxy]phenyl]-N-propan-2-ylsulfonylpropanamide (PubChem CID 162540400) has the molecular formula C21H31N5O5S and a molecular weight of 465.58 g/mol. Its IUPAC name is 3-[2-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)oxypropoxy]phenyl]-N-propan-2-ylsulfonylpropanamide.

Molecular Properties

Compound Name3-[2-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)oxypropoxy]phenyl]-N-propan-2-ylsulfonylpropanamide
PubChem CID162540400
Molecular FormulaC21H31N5O5S
Molecular Weight465.58 g/mol
Exact Mass465.20
IUPAC Name3-[2-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)oxypropoxy]phenyl]-N-propan-2-ylsulfonylpropanamide
SMILESCCc1nc(N)nc(N)c1OCCCOc1ccccc1CCC(=O)NS(=O)(=O)C(C)C
InChIInChI=1S/C21H31N5O5S/c1-4-16-19(20(22)25-21(23)24-16)31-13-7-12-30-17-9-6-5-8-15(17)10-11-18(27)26-32(28,29)14(2)3/h5-6,8-9,14H,4,7,10-13H2,1-3H3,(H,26,27)(H4,22,23,24,25)
InChIKeyQXPZUWQEJRSGQD-UHFFFAOYSA-N
XLogP1.84
TPSA159.52 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[2-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)oxypropoxy]phenyl]-N-propan-2-ylsulfonylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)oxypropoxy]phenyl]-N-propan-2-ylsulfonylpropanamide?
The IUPAC name of 3-[2-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)oxypropoxy]phenyl]-N-propan-2-ylsulfonylpropanamide (CID 162540400) is 3-[2-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)oxypropoxy]phenyl]-N-propan-2-ylsulfonylpropanamide.
What is the SMILES notation for 3-[2-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)oxypropoxy]phenyl]-N-propan-2-ylsulfonylpropanamide?
The canonical SMILES for 3-[2-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)oxypropoxy]phenyl]-N-propan-2-ylsulfonylpropanamide is CCc1nc(N)nc(N)c1OCCCOc1ccccc1CCC(=O)NS(=O)(=O)C(C)C.
What is the InChIKey of 3-[2-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)oxypropoxy]phenyl]-N-propan-2-ylsulfonylpropanamide?
The InChIKey is QXPZUWQEJRSGQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O5S/c1-4-16-19(20(22)25-21(23)24-16)31-13-7-12-30-17-9-6-5-8-15(17)10-11-18(27)26-32(28,29)14(2)3/h5-6,8-9,14H,4,7,10-13H2,1-3H3,(H,26,27)(H4,22,23,24,25).
What are the key properties of 3-[2-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)oxypropoxy]phenyl]-N-propan-2-ylsulfonylpropanamide?
3-[2-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)oxypropoxy]phenyl]-N-propan-2-ylsulfonylpropanamide has a molecular weight of 465.58 g/mol, XLogP of 1.84, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)oxypropoxy]phenyl]-N-propan-2-ylsulfonylpropanamide is sourced from PubChem (CID 162540400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).