1-[[(2R,4S,5R)-5-(2-methyl-6-phenylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea

C23H31N5O — CID 26742382

IUPAC1-[[(2R,4S,5R)-5-(2-methyl-6-phenylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea
SMILESCc1nc(-c2ccccc2)cc([C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)NC(C)C)n1
InChIInChI=1S/C23H31N5O/c1-15(2)25-23(29)24-13-19-11-18-9-10-28(19)14-20(18)22-12-21(26-16(3)27-22)17-7-5-4-6-8-17/h4-8,12,15,18-20H,9-11,13-14H2,1-3H3,(H2,24,25,29)/t18-,19+,20-/m0/s1
InChIKeyQWEHTGQAJZLGEO-ZCNNSNEGSA-N
MW393.54 g/mol
LogP3.34
Rot. Bonds5

About 1-[[(2R,4S,5R)-5-(2-methyl-6-phenylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea

1-[[(2R,4S,5R)-5-(2-methyl-6-phenylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea (PubChem CID 26742382) has the molecular formula C23H31N5O and a molecular weight of 393.54 g/mol. Its IUPAC name is 1-[[(2R,4S,5R)-5-(2-methyl-6-phenylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[[(2R,4S,5R)-5-(2-methyl-6-phenylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea
PubChem CID26742382
Molecular FormulaC23H31N5O
Molecular Weight393.54 g/mol
Exact Mass393.25
IUPAC Name1-[[(2R,4S,5R)-5-(2-methyl-6-phenylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea
SMILESCc1nc(-c2ccccc2)cc([C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)NC(C)C)n1
InChIInChI=1S/C23H31N5O/c1-15(2)25-23(29)24-13-19-11-18-9-10-28(19)14-20(18)22-12-21(26-16(3)27-22)17-7-5-4-6-8-17/h4-8,12,15,18-20H,9-11,13-14H2,1-3H3,(H2,24,25,29)/t18-,19+,20-/m0/s1
InChIKeyQWEHTGQAJZLGEO-ZCNNSNEGSA-N
XLogP3.34
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.54
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[[(2R,4S,5R)-5-(2-methyl-6-phenylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,4S,5R)-5-(2-methyl-6-phenylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea?
The IUPAC name of 1-[[(2R,4S,5R)-5-(2-methyl-6-phenylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea (CID 26742382) is 1-[[(2R,4S,5R)-5-(2-methyl-6-phenylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[[(2R,4S,5R)-5-(2-methyl-6-phenylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[[(2R,4S,5R)-5-(2-methyl-6-phenylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea is Cc1nc(-c2ccccc2)cc([C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)NC(C)C)n1.
What is the InChIKey of 1-[[(2R,4S,5R)-5-(2-methyl-6-phenylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea?
The InChIKey is QWEHTGQAJZLGEO-ZCNNSNEGSA-N. The full InChI is InChI=1S/C23H31N5O/c1-15(2)25-23(29)24-13-19-11-18-9-10-28(19)14-20(18)22-12-21(26-16(3)27-22)17-7-5-4-6-8-17/h4-8,12,15,18-20H,9-11,13-14H2,1-3H3,(H2,24,25,29)/t18-,19+,20-/m0/s1.
What are the key properties of 1-[[(2R,4S,5R)-5-(2-methyl-6-phenylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea?
1-[[(2R,4S,5R)-5-(2-methyl-6-phenylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea has a molecular weight of 393.54 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,4S,5R)-5-(2-methyl-6-phenylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea is sourced from PubChem (CID 26742382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).