1-[(3R,4R)-1-[3-(2-aminoethoxy)benzoyl]-4-hydroxypyrrolidin-3-yl]-5-methylpyrimidine-2,4-dione

C18H22N4O5 — CID 175661408

IUPAC1-[(3R,4R)-1-[3-(2-aminoethoxy)benzoyl]-4-hydroxypyrrolidin-3-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@@H]2CN(C(=O)c3cccc(OCCN)c3)C[C@H]2O)c(=O)[nH]c1=O
InChIInChI=1S/C18H22N4O5/c1-11-8-22(18(26)20-16(11)24)14-9-21(10-15(14)23)17(25)12-3-2-4-13(7-12)27-6-5-19/h2-4,7-8,14-15,23H,5-6,9-10,19H2,1H3,(H,20,24,26)/t14-,15-/m1/s1
InChIKeyBFDLTTTUOPGYLP-HUUCEWRRSA-N
MW374.40 g/mol
LogP-0.76
Rot. Bonds5

About 1-[(3R,4R)-1-[3-(2-aminoethoxy)benzoyl]-4-hydroxypyrrolidin-3-yl]-5-methylpyrimidine-2,4-dione

1-[(3R,4R)-1-[3-(2-aminoethoxy)benzoyl]-4-hydroxypyrrolidin-3-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 175661408) has the molecular formula C18H22N4O5 and a molecular weight of 374.40 g/mol. Its IUPAC name is 1-[(3R,4R)-1-[3-(2-aminoethoxy)benzoyl]-4-hydroxypyrrolidin-3-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(3R,4R)-1-[3-(2-aminoethoxy)benzoyl]-4-hydroxypyrrolidin-3-yl]-5-methylpyrimidine-2,4-dione
PubChem CID175661408
Molecular FormulaC18H22N4O5
Molecular Weight374.40 g/mol
Exact Mass374.16
IUPAC Name1-[(3R,4R)-1-[3-(2-aminoethoxy)benzoyl]-4-hydroxypyrrolidin-3-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@@H]2CN(C(=O)c3cccc(OCCN)c3)C[C@H]2O)c(=O)[nH]c1=O
InChIInChI=1S/C18H22N4O5/c1-11-8-22(18(26)20-16(11)24)14-9-21(10-15(14)23)17(25)12-3-2-4-13(7-12)27-6-5-19/h2-4,7-8,14-15,23H,5-6,9-10,19H2,1H3,(H,20,24,26)/t14-,15-/m1/s1
InChIKeyBFDLTTTUOPGYLP-HUUCEWRRSA-N
XLogP-0.76
TPSA130.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 5-0.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(3S,4S)-1-[3-(2-aminoethoxy)benzoyl]-4-hydroxypyrrolidin-3-yl]-5-bromopyrimidine-2,4-dione
CID 110154440
[3-(2-aminoethoxy)phenyl]-(4-methylpiperazin-1-yl)methanone
CID 28761599
[(3aS,6aR)-5-phenylmethoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[3-(2-aminoethoxy)phenyl]methanone
CID 155984245
[3-(2-aminoethoxy)phenyl]-[4-(4-methylphenyl)sulfanylpiperidin-1-yl]methanone
CID 119059044
[3-(2-aminoethoxy)phenyl]-[(3R)-3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]methanone
CID 126428666
[(3S,5S)-3,5-dimethylpiperazin-1-yl]-[3-(2-methoxyethoxy)phenyl]methanone
CID 124589051
1-[(3S,4S)-1-(3-aminopropanoyl)-4-hydroxypyrrolidin-3-yl]-5-bromopyrimidine-2,4-dione
CID 110154422
[2-(aminomethyl)-6-methylmorpholin-4-yl]-(3-propoxyphenyl)methanone
CID 102938425
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(2-methoxyethoxy)phenyl]methanone;hydrochloride
CID 120657701
[2-(benzoyloxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclobutyl]methyl benzoate
CID 19694885
[3-(2-aminoethyl)pyrrolidin-1-yl]-(3-propoxyphenyl)methanone
CID 114802085
2-[3-[(3R,5R)-3,5-dimethylpiperazine-1-carbonyl]phenoxy]acetamide
CID 124589501

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-1-[3-(2-aminoethoxy)benzoyl]-4-hydroxypyrrolidin-3-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(3R,4R)-1-[3-(2-aminoethoxy)benzoyl]-4-hydroxypyrrolidin-3-yl]-5-methylpyrimidine-2,4-dione (CID 175661408) is 1-[(3R,4R)-1-[3-(2-aminoethoxy)benzoyl]-4-hydroxypyrrolidin-3-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(3R,4R)-1-[3-(2-aminoethoxy)benzoyl]-4-hydroxypyrrolidin-3-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(3R,4R)-1-[3-(2-aminoethoxy)benzoyl]-4-hydroxypyrrolidin-3-yl]-5-methylpyrimidine-2,4-dione is Cc1cn([C@@H]2CN(C(=O)c3cccc(OCCN)c3)C[C@H]2O)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(3R,4R)-1-[3-(2-aminoethoxy)benzoyl]-4-hydroxypyrrolidin-3-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is BFDLTTTUOPGYLP-HUUCEWRRSA-N. The full InChI is InChI=1S/C18H22N4O5/c1-11-8-22(18(26)20-16(11)24)14-9-21(10-15(14)23)17(25)12-3-2-4-13(7-12)27-6-5-19/h2-4,7-8,14-15,23H,5-6,9-10,19H2,1H3,(H,20,24,26)/t14-,15-/m1/s1.
What are the key properties of 1-[(3R,4R)-1-[3-(2-aminoethoxy)benzoyl]-4-hydroxypyrrolidin-3-yl]-5-methylpyrimidine-2,4-dione?
1-[(3R,4R)-1-[3-(2-aminoethoxy)benzoyl]-4-hydroxypyrrolidin-3-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 374.40 g/mol, XLogP of -0.76, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-1-[3-(2-aminoethoxy)benzoyl]-4-hydroxypyrrolidin-3-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 175661408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).