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

C17H26N4O4 — CID 70705203

IUPAC1-[3-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione
SMILESO=C(CCn1ccc(=O)[nH]c1=O)N1C[C@@H](CN2CCCC2)[C@@H](CO)C1
InChIInChI=1S/C17H26N4O4/c22-12-14-11-21(10-13(14)9-19-5-1-2-6-19)16(24)4-8-20-7-3-15(23)18-17(20)25/h3,7,13-14,22H,1-2,4-6,8-12H2,(H,18,23,25)/t13-,14-/m1/s1
InChIKeyHPAPQYOMEVRTHV-ZIAGYGMSSA-N
MW350.42 g/mol
LogP-0.91
Rot. Bonds6

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

1-[3-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione (PubChem CID 70705203) has the molecular formula C17H26N4O4 and a molecular weight of 350.42 g/mol. Its IUPAC name is 1-[3-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[3-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione
PubChem CID70705203
Molecular FormulaC17H26N4O4
Molecular Weight350.42 g/mol
Exact Mass350.20
IUPAC Name1-[3-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione
SMILESO=C(CCn1ccc(=O)[nH]c1=O)N1C[C@@H](CN2CCCC2)[C@@H](CO)C1
InChIInChI=1S/C17H26N4O4/c22-12-14-11-21(10-13(14)9-19-5-1-2-6-19)16(24)4-8-20-7-3-15(23)18-17(20)25/h3,7,13-14,22H,1-2,4-6,8-12H2,(H,18,23,25)/t13-,14-/m1/s1
InChIKeyHPAPQYOMEVRTHV-ZIAGYGMSSA-N
XLogP-0.91
TPSA98.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 5-0.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione
CID 72919872
1-[3-[(1R,2S,9R)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-3-oxopropyl]pyrimidine-2,4-dione
CID 155494668
1-[(3S,4S)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one
CID 133127662
1-[3-[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione
CID 90505651
1-[(3S,4S)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 133114869
1-[3-[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-3-oxopropyl]pyrimidine-2,4-dione
CID 95550951
1-[3-oxo-3-[4-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl]propyl]pyrimidine-2,4-dione
CID 86283997
2-(4-chlorophenoxy)-1-[(3S,4S)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 133123706
1-[(3S,4S)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(furan-2-yl)propan-1-one
CID 133128691
1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
CID 72893376
1-[3-[(1R,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-oxopropyl]pyrimidine-2,4-dione
CID 70772137
1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-chlorophenyl)ethanone
CID 70738669

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[3-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione (CID 70705203) is 1-[3-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[3-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[3-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione is O=C(CCn1ccc(=O)[nH]c1=O)N1C[C@@H](CN2CCCC2)[C@@H](CO)C1.
What is the InChIKey of 1-[3-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione?
The InChIKey is HPAPQYOMEVRTHV-ZIAGYGMSSA-N. The full InChI is InChI=1S/C17H26N4O4/c22-12-14-11-21(10-13(14)9-19-5-1-2-6-19)16(24)4-8-20-7-3-15(23)18-17(20)25/h3,7,13-14,22H,1-2,4-6,8-12H2,(H,18,23,25)/t13-,14-/m1/s1.
What are the key properties of 1-[3-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione?
1-[3-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione has a molecular weight of 350.42 g/mol, XLogP of -0.91, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione is sourced from PubChem (CID 70705203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).