1-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]methyl]-3-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]urea

C20H32N6O — CID 167856636

IUPAC1-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]methyl]-3-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]urea
SMILESCc1cc(N2CCC(NC(=O)NCC3C[C@H]4CC[C@@H](C3)N4)CC2)nc(C)n1
InChIInChI=1S/C20H32N6O/c1-13-9-19(23-14(2)22-13)26-7-5-16(6-8-26)25-20(27)21-12-15-10-17-3-4-18(11-15)24-17/h9,15-18,24H,3-8,10-12H2,1-2H3,(H2,21,25,27)/t15?,17-,18+
InChIKeyJAODGBONQGOWBB-ZNXRZULTSA-N
MW372.52 g/mol
LogP1.89
Rot. Bonds4

About 1-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]methyl]-3-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]urea

1-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]methyl]-3-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]urea (PubChem CID 167856636) has the molecular formula C20H32N6O and a molecular weight of 372.52 g/mol. Its IUPAC name is 1-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]methyl]-3-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]urea.

Molecular Properties

Compound Name1-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]methyl]-3-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]urea
PubChem CID167856636
Molecular FormulaC20H32N6O
Molecular Weight372.52 g/mol
Exact Mass372.26
IUPAC Name1-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]methyl]-3-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]urea
SMILESCc1cc(N2CCC(NC(=O)NCC3C[C@H]4CC[C@@H](C3)N4)CC2)nc(C)n1
InChIInChI=1S/C20H32N6O/c1-13-9-19(23-14(2)22-13)26-7-5-16(6-8-26)25-20(27)21-12-15-10-17-3-4-18(11-15)24-17/h9,15-18,24H,3-8,10-12H2,1-2H3,(H2,21,25,27)/t15?,17-,18+
InChIKeyJAODGBONQGOWBB-ZNXRZULTSA-N
XLogP1.89
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.52
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]methyl]-3-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]urea 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 1-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]methyl]-3-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]urea?
The IUPAC name of 1-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]methyl]-3-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]urea (CID 167856636) is 1-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]methyl]-3-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]urea.
What is the SMILES notation for 1-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]methyl]-3-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]urea?
The canonical SMILES for 1-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]methyl]-3-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]urea is Cc1cc(N2CCC(NC(=O)NCC3C[C@H]4CC[C@@H](C3)N4)CC2)nc(C)n1.
What is the InChIKey of 1-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]methyl]-3-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]urea?
The InChIKey is JAODGBONQGOWBB-ZNXRZULTSA-N. The full InChI is InChI=1S/C20H32N6O/c1-13-9-19(23-14(2)22-13)26-7-5-16(6-8-26)25-20(27)21-12-15-10-17-3-4-18(11-15)24-17/h9,15-18,24H,3-8,10-12H2,1-2H3,(H2,21,25,27)/t15?,17-,18+.
What are the key properties of 1-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]methyl]-3-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]urea?
1-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]methyl]-3-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]urea has a molecular weight of 372.52 g/mol, XLogP of 1.89, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]methyl]-3-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]urea is sourced from PubChem (CID 167856636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).