1-[3-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-oxopropyl]pyrimidine-2,4-dione

C19H28N4O3 — CID 72861379

IUPAC1-[3-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-oxopropyl]pyrimidine-2,4-dione
SMILESO=C(CCn1ccc(=O)[nH]c1=O)N1C[C@@H]2CC[C@H](C1)N(CC1CCC1)C2
InChIInChI=1S/C19H28N4O3/c24-17-6-8-21(19(26)20-17)9-7-18(25)23-12-15-4-5-16(13-23)22(11-15)10-14-2-1-3-14/h6,8,14-16H,1-5,7,9-13H2,(H,20,24,26)/t15-,16-/m1/s1
InChIKeyZYMOANAUOBYQGA-HZPDHXFCSA-N
MW360.46 g/mol
LogP0.65
Rot. Bonds5

About 1-[3-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-oxopropyl]pyrimidine-2,4-dione

1-[3-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-oxopropyl]pyrimidine-2,4-dione (PubChem CID 72861379) has the molecular formula C19H28N4O3 and a molecular weight of 360.46 g/mol. Its IUPAC name is 1-[3-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-oxopropyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[3-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-oxopropyl]pyrimidine-2,4-dione
PubChem CID72861379
Molecular FormulaC19H28N4O3
Molecular Weight360.46 g/mol
Exact Mass360.22
IUPAC Name1-[3-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-oxopropyl]pyrimidine-2,4-dione
SMILESO=C(CCn1ccc(=O)[nH]c1=O)N1C[C@@H]2CC[C@H](C1)N(CC1CCC1)C2
InChIInChI=1S/C19H28N4O3/c24-17-6-8-21(19(26)20-17)9-7-18(25)23-12-15-4-5-16(13-23)22(11-15)10-14-2-1-3-14/h6,8,14-16H,1-5,7,9-13H2,(H,20,24,26)/t15-,16-/m1/s1
InChIKeyZYMOANAUOBYQGA-HZPDHXFCSA-N
XLogP0.65
TPSA78.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-oxopropyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[3-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-oxopropyl]pyrimidine-2,4-dione (CID 72861379) is 1-[3-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-oxopropyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[3-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-oxopropyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[3-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-oxopropyl]pyrimidine-2,4-dione is O=C(CCn1ccc(=O)[nH]c1=O)N1C[C@@H]2CC[C@H](C1)N(CC1CCC1)C2.
What is the InChIKey of 1-[3-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-oxopropyl]pyrimidine-2,4-dione?
The InChIKey is ZYMOANAUOBYQGA-HZPDHXFCSA-N. The full InChI is InChI=1S/C19H28N4O3/c24-17-6-8-21(19(26)20-17)9-7-18(25)23-12-15-4-5-16(13-23)22(11-15)10-14-2-1-3-14/h6,8,14-16H,1-5,7,9-13H2,(H,20,24,26)/t15-,16-/m1/s1.
What are the key properties of 1-[3-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-oxopropyl]pyrimidine-2,4-dione?
1-[3-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-oxopropyl]pyrimidine-2,4-dione has a molecular weight of 360.46 g/mol, XLogP of 0.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-oxopropyl]pyrimidine-2,4-dione is sourced from PubChem (CID 72861379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).