1-[2-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-methylpyrimidin-5-yl]ethanone

C18H26N4O — CID 72891290

IUPAC1-[2-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-methylpyrimidin-5-yl]ethanone
SMILESCC(=O)c1cnc(N2C[C@@H]3CC[C@H](C2)N(CC2CC2)C3)nc1C
InChIInChI=1S/C18H26N4O/c1-12-17(13(2)23)7-19-18(20-12)22-10-15-5-6-16(11-22)21(9-15)8-14-3-4-14/h7,14-16H,3-6,8-11H2,1-2H3/t15-,16-/m1/s1
InChIKeyGQGGKNFSUQZEAC-HZPDHXFCSA-N
MW314.43 g/mol
LogP2.30
Rot. Bonds4

About 1-[2-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-methylpyrimidin-5-yl]ethanone

1-[2-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-methylpyrimidin-5-yl]ethanone (PubChem CID 72891290) has the molecular formula C18H26N4O and a molecular weight of 314.43 g/mol. Its IUPAC name is 1-[2-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-methylpyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-methylpyrimidin-5-yl]ethanone
PubChem CID72891290
Molecular FormulaC18H26N4O
Molecular Weight314.43 g/mol
Exact Mass314.21
IUPAC Name1-[2-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-methylpyrimidin-5-yl]ethanone
SMILESCC(=O)c1cnc(N2C[C@@H]3CC[C@H](C2)N(CC2CC2)C3)nc1C
InChIInChI=1S/C18H26N4O/c1-12-17(13(2)23)7-19-18(20-12)22-10-15-5-6-16(11-22)21(9-15)8-14-3-4-14/h7,14-16H,3-6,8-11H2,1-2H3/t15-,16-/m1/s1
InChIKeyGQGGKNFSUQZEAC-HZPDHXFCSA-N
XLogP2.30
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-methylpyrimidin-5-yl]ethanone?
The IUPAC name of 1-[2-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-methylpyrimidin-5-yl]ethanone (CID 72891290) is 1-[2-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-methylpyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[2-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-methylpyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[2-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-methylpyrimidin-5-yl]ethanone is CC(=O)c1cnc(N2C[C@@H]3CC[C@H](C2)N(CC2CC2)C3)nc1C.
What is the InChIKey of 1-[2-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-methylpyrimidin-5-yl]ethanone?
The InChIKey is GQGGKNFSUQZEAC-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H26N4O/c1-12-17(13(2)23)7-19-18(20-12)22-10-15-5-6-16(11-22)21(9-15)8-14-3-4-14/h7,14-16H,3-6,8-11H2,1-2H3/t15-,16-/m1/s1.
What are the key properties of 1-[2-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-methylpyrimidin-5-yl]ethanone?
1-[2-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-methylpyrimidin-5-yl]ethanone has a molecular weight of 314.43 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-methylpyrimidin-5-yl]ethanone is sourced from PubChem (CID 72891290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).