5-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-2-methyl-1H-pyrimidin-6-one

C18H26N4O2 — CID 133115528

IUPAC5-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-2-methyl-1H-pyrimidin-6-one
SMILESCc1ncc(C(=O)N2C[C@H]3CC[C@@H](C2)N(CC2CCC2)C3)c(=O)[nH]1
InChIInChI=1S/C18H26N4O2/c1-12-19-7-16(17(23)20-12)18(24)22-10-14-5-6-15(11-22)21(9-14)8-13-3-2-4-13/h7,13-15H,2-6,8-11H2,1H3,(H,19,20,23)/t14-,15-/m0/s1
InChIKeyPDKBTFUCPRPESQ-GJZGRUSLSA-N
MW330.43 g/mol
LogP1.41
Rot. Bonds3

About 5-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-2-methyl-1H-pyrimidin-6-one

5-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-2-methyl-1H-pyrimidin-6-one (PubChem CID 133115528) has the molecular formula C18H26N4O2 and a molecular weight of 330.43 g/mol. Its IUPAC name is 5-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-2-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-2-methyl-1H-pyrimidin-6-one
PubChem CID133115528
Molecular FormulaC18H26N4O2
Molecular Weight330.43 g/mol
Exact Mass330.21
IUPAC Name5-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-2-methyl-1H-pyrimidin-6-one
SMILESCc1ncc(C(=O)N2C[C@H]3CC[C@@H](C2)N(CC2CCC2)C3)c(=O)[nH]1
InChIInChI=1S/C18H26N4O2/c1-12-19-7-16(17(23)20-12)18(24)22-10-14-5-6-15(11-22)21(9-14)8-13-3-2-4-13/h7,13-15H,2-6,8-11H2,1H3,(H,19,20,23)/t14-,15-/m0/s1
InChIKeyPDKBTFUCPRPESQ-GJZGRUSLSA-N
XLogP1.41
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-2-methyl-1H-pyrimidin-6-one?
The IUPAC name of 5-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-2-methyl-1H-pyrimidin-6-one (CID 133115528) is 5-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-2-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-2-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-2-methyl-1H-pyrimidin-6-one is Cc1ncc(C(=O)N2C[C@H]3CC[C@@H](C2)N(CC2CCC2)C3)c(=O)[nH]1.
What is the InChIKey of 5-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-2-methyl-1H-pyrimidin-6-one?
The InChIKey is PDKBTFUCPRPESQ-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H26N4O2/c1-12-19-7-16(17(23)20-12)18(24)22-10-14-5-6-15(11-22)21(9-14)8-13-3-2-4-13/h7,13-15H,2-6,8-11H2,1H3,(H,19,20,23)/t14-,15-/m0/s1.
What are the key properties of 5-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-2-methyl-1H-pyrimidin-6-one?
5-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-2-methyl-1H-pyrimidin-6-one has a molecular weight of 330.43 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-2-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 133115528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).