(2R)-2-[[2-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)oxypropoxy]phenyl]methyl]-3-fluoropropanoic acid

C19H25FN4O4 — CID 162540414

IUPAC(2R)-2-[[2-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)oxypropoxy]phenyl]methyl]-3-fluoropropanoic acid
SMILESCCc1nc(N)nc(N)c1OCCCOc1ccccc1C[C@@H](CF)C(=O)O
InChIInChI=1S/C19H25FN4O4/c1-2-14-16(17(21)24-19(22)23-14)28-9-5-8-27-15-7-4-3-6-12(15)10-13(11-20)18(25)26/h3-4,6-7,13H,2,5,8-11H2,1H3,(H,25,26)(H4,21,22,23,24)/t13-/m0/s1
InChIKeyCDIUQIVTNPRVDS-ZDUSSCGKSA-N
MW392.43 g/mol
LogP2.26
Rot. Bonds11

About (2R)-2-[[2-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)oxypropoxy]phenyl]methyl]-3-fluoropropanoic acid

(2R)-2-[[2-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)oxypropoxy]phenyl]methyl]-3-fluoropropanoic acid (PubChem CID 162540414) has the molecular formula C19H25FN4O4 and a molecular weight of 392.43 g/mol. Its IUPAC name is (2R)-2-[[2-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)oxypropoxy]phenyl]methyl]-3-fluoropropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)oxypropoxy]phenyl]methyl]-3-fluoropropanoic acid
PubChem CID162540414
Molecular FormulaC19H25FN4O4
Molecular Weight392.43 g/mol
Exact Mass392.19
IUPAC Name(2R)-2-[[2-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)oxypropoxy]phenyl]methyl]-3-fluoropropanoic acid
SMILESCCc1nc(N)nc(N)c1OCCCOc1ccccc1C[C@@H](CF)C(=O)O
InChIInChI=1S/C19H25FN4O4/c1-2-14-16(17(21)24-19(22)23-14)28-9-5-8-27-15-7-4-3-6-12(15)10-13(11-20)18(25)26/h3-4,6-7,13H,2,5,8-11H2,1H3,(H,25,26)(H4,21,22,23,24)/t13-/m0/s1
InChIKeyCDIUQIVTNPRVDS-ZDUSSCGKSA-N
XLogP2.26
TPSA133.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 (2R)-2-[[2-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)oxypropoxy]phenyl]methyl]-3-fluoropropanoic acid?
The IUPAC name of (2R)-2-[[2-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)oxypropoxy]phenyl]methyl]-3-fluoropropanoic acid (CID 162540414) is (2R)-2-[[2-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)oxypropoxy]phenyl]methyl]-3-fluoropropanoic acid.
What is the SMILES notation for (2R)-2-[[2-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)oxypropoxy]phenyl]methyl]-3-fluoropropanoic acid?
The canonical SMILES for (2R)-2-[[2-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)oxypropoxy]phenyl]methyl]-3-fluoropropanoic acid is CCc1nc(N)nc(N)c1OCCCOc1ccccc1C[C@@H](CF)C(=O)O.
What is the InChIKey of (2R)-2-[[2-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)oxypropoxy]phenyl]methyl]-3-fluoropropanoic acid?
The InChIKey is CDIUQIVTNPRVDS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H25FN4O4/c1-2-14-16(17(21)24-19(22)23-14)28-9-5-8-27-15-7-4-3-6-12(15)10-13(11-20)18(25)26/h3-4,6-7,13H,2,5,8-11H2,1H3,(H,25,26)(H4,21,22,23,24)/t13-/m0/s1.
What are the key properties of (2R)-2-[[2-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)oxypropoxy]phenyl]methyl]-3-fluoropropanoic acid?
(2R)-2-[[2-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)oxypropoxy]phenyl]methyl]-3-fluoropropanoic acid has a molecular weight of 392.43 g/mol, XLogP of 2.26, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)oxypropoxy]phenyl]methyl]-3-fluoropropanoic acid is sourced from PubChem (CID 162540414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).