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1-[3-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-3-oxopropyl]pyrimidine-2,4-dione

C14H20N4O3 — CID 50981852

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-[3-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-3-oxopropyl]pyrimidine-2,4-dione
SMILESO=C(CCn1ccc(=O)[nH]c1=O)N1[C@H]2CCNC[C@@H]1CC2
InChIInChI=1S/C14H20N4O3/c19-12-4-7-17(14(21)16-12)8-5-13(20)18-10-1-2-11(18)9-15-6-3-10/h4,7,10-11,15H,1-3,5-6,8-9H2,(H,16,19,21)/t10-,11+/m1/s1
InChIKeyHUMWFJFWWJNMRO-MNOVXSKESA-N
MW292.34 g/mol
LogP-0.72
Rot. Bonds3

About 1-[3-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-3-oxopropyl]pyrimidine-2,4-dione

1-[3-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-3-oxopropyl]pyrimidine-2,4-dione (PubChem CID 50981852) has the molecular formula C14H20N4O3 and a molecular weight of 292.34 g/mol. Its IUPAC name is 1-[3-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-3-oxopropyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[3-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-3-oxopropyl]pyrimidine-2,4-dione
PubChem CID50981852
Molecular FormulaC14H20N4O3
Molecular Weight292.34 g/mol
Exact Mass292.15
IUPAC Name1-[3-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-3-oxopropyl]pyrimidine-2,4-dione
SMILESO=C(CCn1ccc(=O)[nH]c1=O)N1[C@H]2CCNC[C@@H]1CC2
InChIInChI=1S/C14H20N4O3/c19-12-4-7-17(14(21)16-12)8-5-13(20)18-10-1-2-11(18)9-15-6-3-10/h4,7,10-11,15H,1-3,5-6,8-9H2,(H,16,19,21)/t10-,11+/m1/s1
InChIKeyHUMWFJFWWJNMRO-MNOVXSKESA-N
XLogP-0.72
TPSA87.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 5-0.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-3-oxopropyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[3-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-3-oxopropyl]pyrimidine-2,4-dione (CID 50981852) is 1-[3-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-3-oxopropyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[3-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-3-oxopropyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[3-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-3-oxopropyl]pyrimidine-2,4-dione is O=C(CCn1ccc(=O)[nH]c1=O)N1[C@H]2CCNC[C@@H]1CC2.
What is the InChIKey of 1-[3-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-3-oxopropyl]pyrimidine-2,4-dione?
The InChIKey is HUMWFJFWWJNMRO-MNOVXSKESA-N. The full InChI is InChI=1S/C14H20N4O3/c19-12-4-7-17(14(21)16-12)8-5-13(20)18-10-1-2-11(18)9-15-6-3-10/h4,7,10-11,15H,1-3,5-6,8-9H2,(H,16,19,21)/t10-,11+/m1/s1.
What are the key properties of 1-[3-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-3-oxopropyl]pyrimidine-2,4-dione?
1-[3-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-3-oxopropyl]pyrimidine-2,4-dione has a molecular weight of 292.34 g/mol, XLogP of -0.72, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-3-oxopropyl]pyrimidine-2,4-dione is sourced from PubChem (CID 50981852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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