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

C19H24F2N4O4 — CID 155928413

IUPAC(2S)-2-[[3-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)oxypropoxy]phenyl]methyl]-3,3-difluoropropanoic acid
SMILESCCc1nc(N)nc(N)c1OCCCOc1cccc(C[C@@H](C(=O)O)C(F)F)c1
InChIInChI=1S/C19H24F2N4O4/c1-2-14-15(17(22)25-19(23)24-14)29-8-4-7-28-12-6-3-5-11(9-12)10-13(16(20)21)18(26)27/h3,5-6,9,13,16H,2,4,7-8,10H2,1H3,(H,26,27)(H4,22,23,24,25)/t13-/m1/s1
InChIKeyQMHPAIITCHQDEY-CYBMUJFWSA-N
MW410.42 g/mol
LogP2.56
Rot. Bonds11

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

(2S)-2-[[3-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)oxypropoxy]phenyl]methyl]-3,3-difluoropropanoic acid (PubChem CID 155928413) has the molecular formula C19H24F2N4O4 and a molecular weight of 410.42 g/mol. Its IUPAC name is (2S)-2-[[3-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)oxypropoxy]phenyl]methyl]-3,3-difluoropropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)oxypropoxy]phenyl]methyl]-3,3-difluoropropanoic acid
PubChem CID155928413
Molecular FormulaC19H24F2N4O4
Molecular Weight410.42 g/mol
Exact Mass410.18
IUPAC Name(2S)-2-[[3-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)oxypropoxy]phenyl]methyl]-3,3-difluoropropanoic acid
SMILESCCc1nc(N)nc(N)c1OCCCOc1cccc(C[C@@H](C(=O)O)C(F)F)c1
InChIInChI=1S/C19H24F2N4O4/c1-2-14-15(17(22)25-19(23)24-14)29-8-4-7-28-12-6-3-5-11(9-12)10-13(16(20)21)18(26)27/h3,5-6,9,13,16H,2,4,7-8,10H2,1H3,(H,26,27)(H4,22,23,24,25)/t13-/m1/s1
InChIKeyQMHPAIITCHQDEY-CYBMUJFWSA-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 (2S)-2-[[3-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)oxypropoxy]phenyl]methyl]-3,3-difluoropropanoic acid with MolForge

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Related Compounds

6-ethyl-5-[3-(4-phenylphenoxy)propoxy]pyrimidine-2,4-diamine
CID 177378760
6-ethyl-5-[3-(trimethylsilylmethyl)phenoxy]pyrimidine-2,4-diamine
CID 134120551
benzyl 2-[3-[4-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxymethyl]-1,3-oxazol-2-yl]phenoxy]acetate
CID 126722712
2-[3-[4-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxymethyl]-1,3-thiazol-2-yl]phenoxy]acetic acid
CID 126722684
2-ethoxy-3-[3-[3-(4-phenylphenoxy)propoxy]phenyl]propanoic acid
CID 18443601
2-amino-3-[3-(2-fluoroethoxy)phenyl]propanoic acid
CID 144937795
2-(4-aminophenyl)-3-(3-propoxyphenyl)propanoic acid
CID 83951463
1-ethyl-3-(3-phenoxypropoxy)benzene
CID 64765118
2-amino-4-[(3-ethylphenoxy)methyl]-6-methylpyrimidine-5-carboxamide
CID 54850457
4-(3-ethylphenoxy)butanamide
CID 82040637
6-methyl-5-(4-phenoxybutoxy)pyrimidine-2,4-diamine;hydrate;hydrochloride
CID 44522577
[2-(3-butoxyphenyl)-1-phenylethyl] carbamate
CID 69173726

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)oxypropoxy]phenyl]methyl]-3,3-difluoropropanoic acid?
The IUPAC name of (2S)-2-[[3-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)oxypropoxy]phenyl]methyl]-3,3-difluoropropanoic acid (CID 155928413) is (2S)-2-[[3-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)oxypropoxy]phenyl]methyl]-3,3-difluoropropanoic acid.
What is the SMILES notation for (2S)-2-[[3-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)oxypropoxy]phenyl]methyl]-3,3-difluoropropanoic acid?
The canonical SMILES for (2S)-2-[[3-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)oxypropoxy]phenyl]methyl]-3,3-difluoropropanoic acid is CCc1nc(N)nc(N)c1OCCCOc1cccc(C[C@@H](C(=O)O)C(F)F)c1.
What is the InChIKey of (2S)-2-[[3-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)oxypropoxy]phenyl]methyl]-3,3-difluoropropanoic acid?
The InChIKey is QMHPAIITCHQDEY-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H24F2N4O4/c1-2-14-15(17(22)25-19(23)24-14)29-8-4-7-28-12-6-3-5-11(9-12)10-13(16(20)21)18(26)27/h3,5-6,9,13,16H,2,4,7-8,10H2,1H3,(H,26,27)(H4,22,23,24,25)/t13-/m1/s1.
What are the key properties of (2S)-2-[[3-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)oxypropoxy]phenyl]methyl]-3,3-difluoropropanoic acid?
(2S)-2-[[3-[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-[[3-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)oxypropoxy]phenyl]methyl]-3,3-difluoropropanoic acid is sourced from PubChem (CID 155928413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).