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

C19H24F2N4O4 — CID 162540409

IUPAC(2S)-2-[[2-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)oxypropoxy]phenyl]methyl]-3,3-difluoropropanoic acid
SMILESCCc1nc(N)nc(N)c1OCCCOc1ccccc1C[C@@H](C(=O)O)C(F)F
InChIInChI=1S/C19H24F2N4O4/c1-2-13-15(17(22)25-19(23)24-13)29-9-5-8-28-14-7-4-3-6-11(14)10-12(16(20)21)18(26)27/h3-4,6-7,12,16H,2,5,8-10H2,1H3,(H,26,27)(H4,22,23,24,25)/t12-/m1/s1
InChIKeyUXIGBQRLXSDLOT-GFCCVEGCSA-N
MW410.42 g/mol
LogP2.56
Rot. Bonds11

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

(2S)-2-[[2-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)oxypropoxy]phenyl]methyl]-3,3-difluoropropanoic acid (PubChem CID 162540409) has the molecular formula C19H24F2N4O4 and a molecular weight of 410.42 g/mol. Its IUPAC name is (2S)-2-[[2-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)oxypropoxy]phenyl]methyl]-3,3-difluoropropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)oxypropoxy]phenyl]methyl]-3,3-difluoropropanoic acid
PubChem CID162540409
Molecular FormulaC19H24F2N4O4
Molecular Weight410.42 g/mol
Exact Mass410.18
IUPAC Name(2S)-2-[[2-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)oxypropoxy]phenyl]methyl]-3,3-difluoropropanoic acid
SMILESCCc1nc(N)nc(N)c1OCCCOc1ccccc1C[C@@H](C(=O)O)C(F)F
InChIInChI=1S/C19H24F2N4O4/c1-2-13-15(17(22)25-19(23)24-13)29-9-5-8-28-14-7-4-3-6-11(14)10-12(16(20)21)18(26)27/h3-4,6-7,12,16H,2,5,8-10H2,1H3,(H,26,27)(H4,22,23,24,25)/t12-/m1/s1
InChIKeyUXIGBQRLXSDLOT-GFCCVEGCSA-N
XLogP2.56
TPSA133.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 52.56
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 (2S)-2-[[2-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)oxypropoxy]phenyl]methyl]-3,3-difluoropropanoic acid?
The IUPAC name of (2S)-2-[[2-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)oxypropoxy]phenyl]methyl]-3,3-difluoropropanoic acid (CID 162540409) is (2S)-2-[[2-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)oxypropoxy]phenyl]methyl]-3,3-difluoropropanoic acid.
What is the SMILES notation for (2S)-2-[[2-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)oxypropoxy]phenyl]methyl]-3,3-difluoropropanoic acid?
The canonical SMILES for (2S)-2-[[2-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)oxypropoxy]phenyl]methyl]-3,3-difluoropropanoic acid is CCc1nc(N)nc(N)c1OCCCOc1ccccc1C[C@@H](C(=O)O)C(F)F.
What is the InChIKey of (2S)-2-[[2-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)oxypropoxy]phenyl]methyl]-3,3-difluoropropanoic acid?
The InChIKey is UXIGBQRLXSDLOT-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H24F2N4O4/c1-2-13-15(17(22)25-19(23)24-13)29-9-5-8-28-14-7-4-3-6-11(14)10-12(16(20)21)18(26)27/h3-4,6-7,12,16H,2,5,8-10H2,1H3,(H,26,27)(H4,22,23,24,25)/t12-/m1/s1.
What are the key properties of (2S)-2-[[2-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)oxypropoxy]phenyl]methyl]-3,3-difluoropropanoic acid?
(2S)-2-[[2-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)oxypropoxy]phenyl]methyl]-3,3-difluoropropanoic acid has a molecular weight of 410.42 g/mol, XLogP of 2.56, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)oxypropoxy]phenyl]methyl]-3,3-difluoropropanoic acid is sourced from PubChem (CID 162540409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).