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

C19H28N4O3 — CID 72870719

IUPAC1-[2-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn(CC(=O)N2C[C@@H]3CC[C@H](C2)N(CC2CCC2)C3)c(=O)[nH]c1=O
InChIInChI=1S/C19H28N4O3/c1-13-7-23(19(26)20-18(13)25)12-17(24)22-10-15-5-6-16(11-22)21(9-15)8-14-3-2-4-14/h7,14-16H,2-6,8-12H2,1H3,(H,20,25,26)/t15-,16-/m1/s1
InChIKeyBLUIQWYYFUTTMC-HZPDHXFCSA-N
MW360.46 g/mol
LogP0.57
Rot. Bonds4

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

1-[2-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-5-methylpyrimidine-2,4-dione (PubChem CID 72870719) has the molecular formula C19H28N4O3 and a molecular weight of 360.46 g/mol. Its IUPAC name is 1-[2-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[2-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-5-methylpyrimidine-2,4-dione
PubChem CID72870719
Molecular FormulaC19H28N4O3
Molecular Weight360.46 g/mol
Exact Mass360.22
IUPAC Name1-[2-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn(CC(=O)N2C[C@@H]3CC[C@H](C2)N(CC2CCC2)C3)c(=O)[nH]c1=O
InChIInChI=1S/C19H28N4O3/c1-13-7-23(19(26)20-18(13)25)12-17(24)22-10-15-5-6-16(11-22)21(9-15)8-14-3-2-4-14/h7,14-16H,2-6,8-12H2,1H3,(H,20,25,26)/t15-,16-/m1/s1
InChIKeyBLUIQWYYFUTTMC-HZPDHXFCSA-N
XLogP0.57
TPSA78.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[2-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-5-methylpyrimidine-2,4-dione (CID 72870719) is 1-[2-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[2-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[2-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-5-methylpyrimidine-2,4-dione is Cc1cn(CC(=O)N2C[C@@H]3CC[C@H](C2)N(CC2CCC2)C3)c(=O)[nH]c1=O.
What is the InChIKey of 1-[2-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-5-methylpyrimidine-2,4-dione?
The InChIKey is BLUIQWYYFUTTMC-HZPDHXFCSA-N. The full InChI is InChI=1S/C19H28N4O3/c1-13-7-23(19(26)20-18(13)25)12-17(24)22-10-15-5-6-16(11-22)21(9-15)8-14-3-2-4-14/h7,14-16H,2-6,8-12H2,1H3,(H,20,25,26)/t15-,16-/m1/s1.
What are the key properties of 1-[2-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-5-methylpyrimidine-2,4-dione?
1-[2-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-5-methylpyrimidine-2,4-dione has a molecular weight of 360.46 g/mol, XLogP of 0.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 72870719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).