(1R,5S)-3-(4-aminopyrimidin-2-yl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

C16H23N5O — CID 155563298

IUPAC(1R,5S)-3-(4-aminopyrimidin-2-yl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESNc1ccnc(N2C[C@H]3CC[C@@H](C2)N(CC2CCC2)C3=O)n1
InChIInChI=1S/C16H23N5O/c17-14-6-7-18-16(19-14)20-9-12-4-5-13(10-20)21(15(12)22)8-11-2-1-3-11/h6-7,11-13H,1-5,8-10H2,(H2,17,18,19)/t12-,13+/m1/s1
InChIKeyMIBYLRBOYCTVQX-OLZOCXBDSA-N
MW301.39 g/mol
LogP1.29
Rot. Bonds3

About (1R,5S)-3-(4-aminopyrimidin-2-yl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

(1R,5S)-3-(4-aminopyrimidin-2-yl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 155563298) has the molecular formula C16H23N5O and a molecular weight of 301.39 g/mol. Its IUPAC name is (1R,5S)-3-(4-aminopyrimidin-2-yl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name(1R,5S)-3-(4-aminopyrimidin-2-yl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID155563298
Molecular FormulaC16H23N5O
Molecular Weight301.39 g/mol
Exact Mass301.19
IUPAC Name(1R,5S)-3-(4-aminopyrimidin-2-yl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESNc1ccnc(N2C[C@H]3CC[C@@H](C2)N(CC2CCC2)C3=O)n1
InChIInChI=1S/C16H23N5O/c17-14-6-7-18-16(19-14)20-9-12-4-5-13(10-20)21(15(12)22)8-11-2-1-3-11/h6-7,11-13H,1-5,8-10H2,(H2,17,18,19)/t12-,13+/m1/s1
InChIKeyMIBYLRBOYCTVQX-OLZOCXBDSA-N
XLogP1.29
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-(4-aminopyrimidin-2-yl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of (1R,5S)-3-(4-aminopyrimidin-2-yl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 155563298) is (1R,5S)-3-(4-aminopyrimidin-2-yl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one.
What is the SMILES notation for (1R,5S)-3-(4-aminopyrimidin-2-yl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for (1R,5S)-3-(4-aminopyrimidin-2-yl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one is Nc1ccnc(N2C[C@H]3CC[C@@H](C2)N(CC2CCC2)C3=O)n1.
What is the InChIKey of (1R,5S)-3-(4-aminopyrimidin-2-yl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is MIBYLRBOYCTVQX-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H23N5O/c17-14-6-7-18-16(19-14)20-9-12-4-5-13(10-20)21(15(12)22)8-11-2-1-3-11/h6-7,11-13H,1-5,8-10H2,(H2,17,18,19)/t12-,13+/m1/s1.
What are the key properties of (1R,5S)-3-(4-aminopyrimidin-2-yl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
(1R,5S)-3-(4-aminopyrimidin-2-yl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 301.39 g/mol, XLogP of 1.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-(4-aminopyrimidin-2-yl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 155563298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).