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

C17H19BrN4O5 — CID 110154440

IUPAC1-[(3S,4S)-1-[3-(2-aminoethoxy)benzoyl]-4-hydroxypyrrolidin-3-yl]-5-bromopyrimidine-2,4-dione
SMILESNCCOc1cccc(C(=O)N2C[C@H](O)[C@@H](n3cc(Br)c(=O)[nH]c3=O)C2)c1
InChIInChI=1S/C17H19BrN4O5/c18-12-7-22(17(26)20-15(12)24)13-8-21(9-14(13)23)16(25)10-2-1-3-11(6-10)27-5-4-19/h1-3,6-7,13-14,23H,4-5,8-9,19H2,(H,20,24,26)/t13-,14-/m0/s1
InChIKeySQCOYSPOISXFIX-KBPBESRZSA-N
MW439.27 g/mol
LogP-0.31
Rot. Bonds5

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

1-[(3S,4S)-1-[3-(2-aminoethoxy)benzoyl]-4-hydroxypyrrolidin-3-yl]-5-bromopyrimidine-2,4-dione (PubChem CID 110154440) has the molecular formula C17H19BrN4O5 and a molecular weight of 439.27 g/mol. Its IUPAC name is 1-[(3S,4S)-1-[3-(2-aminoethoxy)benzoyl]-4-hydroxypyrrolidin-3-yl]-5-bromopyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(3S,4S)-1-[3-(2-aminoethoxy)benzoyl]-4-hydroxypyrrolidin-3-yl]-5-bromopyrimidine-2,4-dione
PubChem CID110154440
Molecular FormulaC17H19BrN4O5
Molecular Weight439.27 g/mol
Exact Mass438.05
IUPAC Name1-[(3S,4S)-1-[3-(2-aminoethoxy)benzoyl]-4-hydroxypyrrolidin-3-yl]-5-bromopyrimidine-2,4-dione
SMILESNCCOc1cccc(C(=O)N2C[C@H](O)[C@@H](n3cc(Br)c(=O)[nH]c3=O)C2)c1
InChIInChI=1S/C17H19BrN4O5/c18-12-7-22(17(26)20-15(12)24)13-8-21(9-14(13)23)16(25)10-2-1-3-11(6-10)27-5-4-19/h1-3,6-7,13-14,23H,4-5,8-9,19H2,(H,20,24,26)/t13-,14-/m0/s1
InChIKeySQCOYSPOISXFIX-KBPBESRZSA-N
XLogP-0.31
TPSA130.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.27
LogP ≤ 5-0.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(3R,4R)-1-[3-(2-aminoethoxy)benzoyl]-4-hydroxypyrrolidin-3-yl]-5-methylpyrimidine-2,4-dione
CID 175661408
1-[(3S,4S)-1-(3-aminopropanoyl)-4-hydroxypyrrolidin-3-yl]-5-bromopyrimidine-2,4-dione
CID 110154422
[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-(3-propoxyphenyl)methanone
CID 79410069
[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]-[(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
[3-(2-aminoethoxy)phenyl]-(5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)methanone
CID 110156835
[(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
[4-[3-(2-phenoxyethoxy)benzoyl]piperazin-1-yl]-[3-(2-phenoxyethoxy)phenyl]methanone
CID 4955546
[3-(2-aminoethoxy)phenyl]-[4-(4-methylphenyl)sulfanylpiperidin-1-yl]methanone
CID 119059044
[3-(2-aminoethyl)pyrrolidin-1-yl]-(3-propoxyphenyl)methanone
CID 114802085

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-1-[3-(2-aminoethoxy)benzoyl]-4-hydroxypyrrolidin-3-yl]-5-bromopyrimidine-2,4-dione?
The IUPAC name of 1-[(3S,4S)-1-[3-(2-aminoethoxy)benzoyl]-4-hydroxypyrrolidin-3-yl]-5-bromopyrimidine-2,4-dione (CID 110154440) is 1-[(3S,4S)-1-[3-(2-aminoethoxy)benzoyl]-4-hydroxypyrrolidin-3-yl]-5-bromopyrimidine-2,4-dione.
What is the SMILES notation for 1-[(3S,4S)-1-[3-(2-aminoethoxy)benzoyl]-4-hydroxypyrrolidin-3-yl]-5-bromopyrimidine-2,4-dione?
The canonical SMILES for 1-[(3S,4S)-1-[3-(2-aminoethoxy)benzoyl]-4-hydroxypyrrolidin-3-yl]-5-bromopyrimidine-2,4-dione is NCCOc1cccc(C(=O)N2C[C@H](O)[C@@H](n3cc(Br)c(=O)[nH]c3=O)C2)c1.
What is the InChIKey of 1-[(3S,4S)-1-[3-(2-aminoethoxy)benzoyl]-4-hydroxypyrrolidin-3-yl]-5-bromopyrimidine-2,4-dione?
The InChIKey is SQCOYSPOISXFIX-KBPBESRZSA-N. The full InChI is InChI=1S/C17H19BrN4O5/c18-12-7-22(17(26)20-15(12)24)13-8-21(9-14(13)23)16(25)10-2-1-3-11(6-10)27-5-4-19/h1-3,6-7,13-14,23H,4-5,8-9,19H2,(H,20,24,26)/t13-,14-/m0/s1.
What are the key properties of 1-[(3S,4S)-1-[3-(2-aminoethoxy)benzoyl]-4-hydroxypyrrolidin-3-yl]-5-bromopyrimidine-2,4-dione?
1-[(3S,4S)-1-[3-(2-aminoethoxy)benzoyl]-4-hydroxypyrrolidin-3-yl]-5-bromopyrimidine-2,4-dione has a molecular weight of 439.27 g/mol, XLogP of -0.31, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-1-[3-(2-aminoethoxy)benzoyl]-4-hydroxypyrrolidin-3-yl]-5-bromopyrimidine-2,4-dione is sourced from PubChem (CID 110154440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).