1-[2-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione

C16H24N4O4 — CID 72919872

IUPAC1-[2-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione
SMILESO=C(Cn1ccc(=O)[nH]c1=O)N1C[C@@H](CN2CCCC2)[C@@H](CO)C1
InChIInChI=1S/C16H24N4O4/c21-11-13-9-20(8-12(13)7-18-4-1-2-5-18)15(23)10-19-6-3-14(22)17-16(19)24/h3,6,12-13,21H,1-2,4-5,7-11H2,(H,17,22,24)/t12-,13-/m1/s1
InChIKeyDGJNSLSMFLFWQQ-CHWSQXEVSA-N
MW336.39 g/mol
LogP-1.30
Rot. Bonds5

About 1-[2-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione

1-[2-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione (PubChem CID 72919872) has the molecular formula C16H24N4O4 and a molecular weight of 336.39 g/mol. Its IUPAC name is 1-[2-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[2-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione
PubChem CID72919872
Molecular FormulaC16H24N4O4
Molecular Weight336.39 g/mol
Exact Mass336.18
IUPAC Name1-[2-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione
SMILESO=C(Cn1ccc(=O)[nH]c1=O)N1C[C@@H](CN2CCCC2)[C@@H](CO)C1
InChIInChI=1S/C16H24N4O4/c21-11-13-9-20(8-12(13)7-18-4-1-2-5-18)15(23)10-19-6-3-14(22)17-16(19)24/h3,6,12-13,21H,1-2,4-5,7-11H2,(H,17,22,24)/t12-,13-/m1/s1
InChIKeyDGJNSLSMFLFWQQ-CHWSQXEVSA-N
XLogP-1.30
TPSA98.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 5-1.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[2-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione with MolForge

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Related Compounds

1-[3-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione
CID 70705203
1-[2-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-2-oxoethyl]pyridin-2-one
CID 72863684
1-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]pyrimidine-2,4-dione
CID 9489829
1-[2-[3-(methylamino)piperidin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione
CID 119493465
1-[2-oxo-2-[(2S,3S)-3-phenyl-2-(pyrrolidin-1-ylmethyl)morpholin-4-yl]ethyl]pyrimidine-2,4-dione
CID 155499136
1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-2-methoxyethanone
CID 72896707
2-(4-chlorophenoxy)-1-[(3S,4S)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 133123706
2-[1-[2-(2,4-dioxopyrimidin-1-yl)acetyl]piperidin-4-yl]acetic acid
CID 79612721
1-[2-[4-(1-hydroxycyclopropyl)piperidin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione
CID 138385769
(3S,4S)-1-[2-(2,4-dioxopyrimidin-1-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951641
1-[2-[(2S)-2-(cyclohexylmethyl)morpholin-4-yl]-2-oxoethyl]pyrimidine-2,4-dione
CID 95556090
(2R)-1-[2-(2,4-dioxopyrimidin-1-yl)acetyl]piperidine-2-carboxylic acid
CID 79034879

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[2-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione (CID 72919872) is 1-[2-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[2-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[2-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione is O=C(Cn1ccc(=O)[nH]c1=O)N1C[C@@H](CN2CCCC2)[C@@H](CO)C1.
What is the InChIKey of 1-[2-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione?
The InChIKey is DGJNSLSMFLFWQQ-CHWSQXEVSA-N. The full InChI is InChI=1S/C16H24N4O4/c21-11-13-9-20(8-12(13)7-18-4-1-2-5-18)15(23)10-19-6-3-14(22)17-16(19)24/h3,6,12-13,21H,1-2,4-5,7-11H2,(H,17,22,24)/t12-,13-/m1/s1.
What are the key properties of 1-[2-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione?
1-[2-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione has a molecular weight of 336.39 g/mol, XLogP of -1.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione is sourced from PubChem (CID 72919872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).