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

C19H24F2N4O4 — CID 162540405

IUPAC(2R)-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-/m0/s1
InChIKeyUXIGBQRLXSDLOT-LBPRGKRZSA-N
MW410.42 g/mol
LogP2.56
Rot. Bonds11

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

(2R)-2-[[2-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)oxypropoxy]phenyl]methyl]-3,3-difluoropropanoic acid (PubChem CID 162540405) has the molecular formula C19H24F2N4O4 and a molecular weight of 410.42 g/mol. Its IUPAC name is (2R)-2-[[2-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)oxypropoxy]phenyl]methyl]-3,3-difluoropropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)oxypropoxy]phenyl]methyl]-3,3-difluoropropanoic acid
PubChem CID162540405
Molecular FormulaC19H24F2N4O4
Molecular Weight410.42 g/mol
Exact Mass410.18
IUPAC Name(2R)-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-/m0/s1
InChIKeyUXIGBQRLXSDLOT-LBPRGKRZSA-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'}

Analyze (2R)-2-[[2-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)oxypropoxy]phenyl]methyl]-3,3-difluoropropanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

3-[2-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)oxypropoxy]phenyl]propanoic acid;hydrochloride
CID 68574770
3-[2-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)oxypropoxy]phenyl]-N-propan-2-ylsulfonylpropanamide
CID 162540400
5-[3-[4-(4-chlorophenyl)phenoxy]propoxy]-6-ethylpyrimidine-2,4-diamine
CID 12803793
4-(2-ethylphenoxy)butanamide
CID 82040636
4-ethyl-2-[3-(2-ethylphenoxy)propyl]-1,3-thiazole-5-carboxylic acid
CID 94760604
4-ethylquinazolin-2-amine
CID 10352174
2-(4-aminophenyl)-3-(2-propoxyphenyl)propanoic acid
CID 83954423
2-amino-3-(2-ethoxyphenyl)propanoic acid
CID 4241494
3-(2-butoxyphenyl)-2-(4-ethylphenyl)propanoic acid
CID 83954499
5-(2-ethylphenoxy)pentanoic acid
CID 43351498
(2S)-2-ethoxy-3-(2-ethoxyphenyl)propanoic acid
CID 100543964
(2-methylsulfanylphenyl) 2,4-diaminoquinazoline-6-carboxylate
CID 25142547

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)oxypropoxy]phenyl]methyl]-3,3-difluoropropanoic acid?
The IUPAC name of (2R)-2-[[2-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)oxypropoxy]phenyl]methyl]-3,3-difluoropropanoic acid (CID 162540405) is (2R)-2-[[2-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)oxypropoxy]phenyl]methyl]-3,3-difluoropropanoic acid.
What is the SMILES notation for (2R)-2-[[2-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)oxypropoxy]phenyl]methyl]-3,3-difluoropropanoic acid?
The canonical SMILES for (2R)-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 (2R)-2-[[2-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)oxypropoxy]phenyl]methyl]-3,3-difluoropropanoic acid?
The InChIKey is UXIGBQRLXSDLOT-LBPRGKRZSA-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-/m0/s1.
What are the key properties of (2R)-2-[[2-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)oxypropoxy]phenyl]methyl]-3,3-difluoropropanoic acid?
(2R)-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 (2R)-2-[[2-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)oxypropoxy]phenyl]methyl]-3,3-difluoropropanoic acid is sourced from PubChem (CID 162540405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).