5-[2-(4-acetylphenyl)ethyl]-2-amino-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one;yttrium

C16H15N4O2Y- — CID 167680396

IUPAC5-[2-(4-acetylphenyl)ethyl]-2-amino-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one;yttrium
SMILES[CH2-]C(=O)c1ccc(CCc2c[nH]c3nc(N)[nH]c(=O)c23)cc1.[Y]
InChIInChI=1S/C16H15N4O2.Y/c1-9(21)11-5-2-10(3-6-11)4-7-12-8-18-14-13(12)15(22)20-16(17)19-14;/h2-3,5-6,8H,1,4,7H2,(H4,17,18,19,20,22);/q-1;
InChIKeyUCFHXFRQKDASJZ-UHFFFAOYSA-N
MW384.23 g/mol
LogP1.63
Rot. Bonds4

About 5-[2-(4-acetylphenyl)ethyl]-2-amino-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one;yttrium

5-[2-(4-acetylphenyl)ethyl]-2-amino-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one;yttrium (PubChem CID 167680396) has the molecular formula C16H15N4O2Y- and a molecular weight of 384.23 g/mol. Its IUPAC name is 5-[2-(4-acetylphenyl)ethyl]-2-amino-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one;yttrium.

Molecular Properties

Compound Name5-[2-(4-acetylphenyl)ethyl]-2-amino-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one;yttrium
PubChem CID167680396
Molecular FormulaC16H15N4O2Y-
Molecular Weight384.23 g/mol
Exact Mass384.03
IUPAC Name5-[2-(4-acetylphenyl)ethyl]-2-amino-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one;yttrium
SMILES[CH2-]C(=O)c1ccc(CCc2c[nH]c3nc(N)[nH]c(=O)c23)cc1.[Y]
InChIInChI=1S/C16H15N4O2.Y/c1-9(21)11-5-2-10(3-6-11)4-7-12-8-18-14-13(12)15(22)20-16(17)19-14;/h2-3,5-6,8H,1,4,7H2,(H4,17,18,19,20,22);/q-1;
InChIKeyUCFHXFRQKDASJZ-UHFFFAOYSA-N
XLogP1.63
TPSA104.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.23
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-3-methylbutanoic acid
CID 135488889
4-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanoic acid
CID 135981108
(2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioic acid
CID 135410875
D-Pemetrexed Hydrate
CID 137190285
CID 154730508
CID 154730508
(2R)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-2,3,3,4,4-pentadeuteriopentanedioic acid
CID 137270907
disodium;2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioic acid;hydride
CID 173109828
dimethyl (2R)-2-amino-2-[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]pentanedioate
CID 142718206
4-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-5-methoxy-5-oxopentanoic acid
CID 137256273
(2R)-2-[2-[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]phenyl]-2-oxoethyl]-5-methoxy-5-oxopentanoic acid
CID 157231272
1-[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]piperidine-3-carboxylic acid
CID 135964808
2-[[4-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 171369709

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-acetylphenyl)ethyl]-2-amino-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one;yttrium?
The IUPAC name of 5-[2-(4-acetylphenyl)ethyl]-2-amino-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one;yttrium (CID 167680396) is 5-[2-(4-acetylphenyl)ethyl]-2-amino-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one;yttrium.
What is the SMILES notation for 5-[2-(4-acetylphenyl)ethyl]-2-amino-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one;yttrium?
The canonical SMILES for 5-[2-(4-acetylphenyl)ethyl]-2-amino-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one;yttrium is [CH2-]C(=O)c1ccc(CCc2c[nH]c3nc(N)[nH]c(=O)c23)cc1.[Y].
What is the InChIKey of 5-[2-(4-acetylphenyl)ethyl]-2-amino-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one;yttrium?
The InChIKey is UCFHXFRQKDASJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N4O2.Y/c1-9(21)11-5-2-10(3-6-11)4-7-12-8-18-14-13(12)15(22)20-16(17)19-14;/h2-3,5-6,8H,1,4,7H2,(H4,17,18,19,20,22);/q-1;.
What are the key properties of 5-[2-(4-acetylphenyl)ethyl]-2-amino-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one;yttrium?
5-[2-(4-acetylphenyl)ethyl]-2-amino-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one;yttrium has a molecular weight of 384.23 g/mol, XLogP of 1.63, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-acetylphenyl)ethyl]-2-amino-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one;yttrium is sourced from PubChem (CID 167680396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).