(1S,5S)-6-(cyclobutylmethyl)-3-(2-methyl-5-propylpyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonane

C20H32N4 — CID 133122340

IUPAC(1S,5S)-6-(cyclobutylmethyl)-3-(2-methyl-5-propylpyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonane
SMILESCCCc1cnc(C)nc1N1C[C@H]2CC[C@@H](C1)N(CC1CCC1)C2
InChIInChI=1S/C20H32N4/c1-3-5-18-10-21-15(2)22-20(18)24-13-17-8-9-19(14-24)23(12-17)11-16-6-4-7-16/h10,16-17,19H,3-9,11-14H2,1-2H3/t17-,19-/m0/s1
InChIKeyLQSVXGFCJLOQER-HKUYNNGSSA-N
MW328.50 g/mol
LogP3.44
Rot. Bonds5

About (1S,5S)-6-(cyclobutylmethyl)-3-(2-methyl-5-propylpyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonane

(1S,5S)-6-(cyclobutylmethyl)-3-(2-methyl-5-propylpyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonane (PubChem CID 133122340) has the molecular formula C20H32N4 and a molecular weight of 328.50 g/mol. Its IUPAC name is (1S,5S)-6-(cyclobutylmethyl)-3-(2-methyl-5-propylpyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonane.

Molecular Properties

Compound Name(1S,5S)-6-(cyclobutylmethyl)-3-(2-methyl-5-propylpyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonane
PubChem CID133122340
Molecular FormulaC20H32N4
Molecular Weight328.50 g/mol
Exact Mass328.26
IUPAC Name(1S,5S)-6-(cyclobutylmethyl)-3-(2-methyl-5-propylpyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonane
SMILESCCCc1cnc(C)nc1N1C[C@H]2CC[C@@H](C1)N(CC1CCC1)C2
InChIInChI=1S/C20H32N4/c1-3-5-18-10-21-15(2)22-20(18)24-13-17-8-9-19(14-24)23(12-17)11-16-6-4-7-16/h10,16-17,19H,3-9,11-14H2,1-2H3/t17-,19-/m0/s1
InChIKeyLQSVXGFCJLOQER-HKUYNNGSSA-N
XLogP3.44
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.50
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,5S)-6-(cyclobutylmethyl)-3-(2-methyl-5-propylpyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-6-(cyclobutylmethyl)-3-(2-methyl-5-propylpyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonane?
The IUPAC name of (1S,5S)-6-(cyclobutylmethyl)-3-(2-methyl-5-propylpyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonane (CID 133122340) is (1S,5S)-6-(cyclobutylmethyl)-3-(2-methyl-5-propylpyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonane.
What is the SMILES notation for (1S,5S)-6-(cyclobutylmethyl)-3-(2-methyl-5-propylpyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonane?
The canonical SMILES for (1S,5S)-6-(cyclobutylmethyl)-3-(2-methyl-5-propylpyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonane is CCCc1cnc(C)nc1N1C[C@H]2CC[C@@H](C1)N(CC1CCC1)C2.
What is the InChIKey of (1S,5S)-6-(cyclobutylmethyl)-3-(2-methyl-5-propylpyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonane?
The InChIKey is LQSVXGFCJLOQER-HKUYNNGSSA-N. The full InChI is InChI=1S/C20H32N4/c1-3-5-18-10-21-15(2)22-20(18)24-13-17-8-9-19(14-24)23(12-17)11-16-6-4-7-16/h10,16-17,19H,3-9,11-14H2,1-2H3/t17-,19-/m0/s1.
What are the key properties of (1S,5S)-6-(cyclobutylmethyl)-3-(2-methyl-5-propylpyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonane?
(1S,5S)-6-(cyclobutylmethyl)-3-(2-methyl-5-propylpyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonane has a molecular weight of 328.50 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-6-(cyclobutylmethyl)-3-(2-methyl-5-propylpyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonane is sourced from PubChem (CID 133122340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).