3-[2-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)oxypropoxy]phenyl]propanoic acid;hydrochloride

C18H25ClN4O4 — CID 68574770

IUPAC3-[2-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)oxypropoxy]phenyl]propanoic acid;hydrochloride
SMILESCCc1nc(N)nc(N)c1OCCCOc1ccccc1CCC(=O)O.Cl
InChIInChI=1S/C18H24N4O4.ClH/c1-2-13-16(17(19)22-18(20)21-13)26-11-5-10-25-14-7-4-3-6-12(14)8-9-15(23)24;/h3-4,6-7H,2,5,8-11H2,1H3,(H,23,24)(H4,19,20,21,22);1H
InChIKeyBVRPZXMKYBDROK-UHFFFAOYSA-N
MW396.88 g/mol
LogP2.49
Rot. Bonds10

About 3-[2-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)oxypropoxy]phenyl]propanoic acid;hydrochloride

3-[2-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)oxypropoxy]phenyl]propanoic acid;hydrochloride (PubChem CID 68574770) has the molecular formula C18H25ClN4O4 and a molecular weight of 396.88 g/mol. Its IUPAC name is 3-[2-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)oxypropoxy]phenyl]propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-[2-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)oxypropoxy]phenyl]propanoic acid;hydrochloride
PubChem CID68574770
Molecular FormulaC18H25ClN4O4
Molecular Weight396.88 g/mol
Exact Mass396.16
IUPAC Name3-[2-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)oxypropoxy]phenyl]propanoic acid;hydrochloride
SMILESCCc1nc(N)nc(N)c1OCCCOc1ccccc1CCC(=O)O.Cl
InChIInChI=1S/C18H24N4O4.ClH/c1-2-13-16(17(19)22-18(20)21-13)26-11-5-10-25-14-7-4-3-6-12(14)8-9-15(23)24;/h3-4,6-7H,2,5,8-11H2,1H3,(H,23,24)(H4,19,20,21,22);1H
InChIKeyBVRPZXMKYBDROK-UHFFFAOYSA-N
XLogP2.49
TPSA133.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.88
LogP ≤ 52.49
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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Related Compounds

3-[2-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)oxypropoxy]phenyl]-N-propan-2-ylsulfonylpropanamide
CID 162540400
(2R)-2-[[2-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)oxypropoxy]phenyl]methyl]-3,3-difluoropropanoic acid
CID 162540405
5-(2-ethylphenoxy)pentanoic acid
CID 43351498
3-[2-[2-(2-methylphenoxy)ethoxy]phenyl]propanoic acid
CID 22683637
4-(2-ethylphenoxy)butanamide
CID 82040636
5-[3-[4-(4-chlorophenyl)phenoxy]propoxy]-6-ethylpyrimidine-2,4-diamine
CID 12803793
4-ethyl-2-[3-(2-ethylphenoxy)propyl]-1,3-thiazole-5-carboxylic acid
CID 94760604
3-[2-(2-methylpropoxy)phenyl]propanoic acid
CID 82161462
3-[2-(2-fluoropropoxy)phenyl]propanoic acid
CID 84614665
6-methyl-5-(4-phenoxybutoxy)pyrimidine-2,4-diamine;hydrate;hydrochloride
CID 44522577
4-[3-[4-(2,6-diamino-5-phenylpyrimidin-4-yl)butoxy]phenoxy]butanoic acid;hydrochloride
CID 155552687
3-(2-amino-6-ethoxyphenyl)propanoic acid
CID 84676808

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)oxypropoxy]phenyl]propanoic acid;hydrochloride?
The IUPAC name of 3-[2-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)oxypropoxy]phenyl]propanoic acid;hydrochloride (CID 68574770) is 3-[2-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)oxypropoxy]phenyl]propanoic acid;hydrochloride.
What is the SMILES notation for 3-[2-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)oxypropoxy]phenyl]propanoic acid;hydrochloride?
The canonical SMILES for 3-[2-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)oxypropoxy]phenyl]propanoic acid;hydrochloride is CCc1nc(N)nc(N)c1OCCCOc1ccccc1CCC(=O)O.Cl.
What is the InChIKey of 3-[2-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)oxypropoxy]phenyl]propanoic acid;hydrochloride?
The InChIKey is BVRPZXMKYBDROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O4.ClH/c1-2-13-16(17(19)22-18(20)21-13)26-11-5-10-25-14-7-4-3-6-12(14)8-9-15(23)24;/h3-4,6-7H,2,5,8-11H2,1H3,(H,23,24)(H4,19,20,21,22);1H.
What are the key properties of 3-[2-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)oxypropoxy]phenyl]propanoic acid;hydrochloride?
3-[2-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)oxypropoxy]phenyl]propanoic acid;hydrochloride has a molecular weight of 396.88 g/mol, XLogP of 2.49, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)oxypropoxy]phenyl]propanoic acid;hydrochloride is sourced from PubChem (CID 68574770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).