1-pyridin-2-yl-3-[[(1R,5R)-1,3,3-trimethyl-5-(pyridin-2-ylcarbamoylamino)cyclohexyl]methyl]urea

C22H30N6O2 — CID 40518124

IUPAC1-pyridin-2-yl-3-[[(1R,5R)-1,3,3-trimethyl-5-(pyridin-2-ylcarbamoylamino)cyclohexyl]methyl]urea
SMILESCC1(C)C[C@@H](NC(=O)Nc2ccccn2)C[C@](C)(CNC(=O)Nc2ccccn2)C1
InChIInChI=1S/C22H30N6O2/c1-21(2)12-16(26-20(30)28-18-9-5-7-11-24-18)13-22(3,14-21)15-25-19(29)27-17-8-4-6-10-23-17/h4-11,16H,12-15H2,1-3H3,(H2,23,25,27,29)(H2,24,26,28,30)/t16-,22+/m1/s1
InChIKeyAJYFGRVHDXSRST-ZHRRBRCNSA-N
MW410.52 g/mol
LogP4.00
Rot. Bonds5

About 1-pyridin-2-yl-3-[[(1R,5R)-1,3,3-trimethyl-5-(pyridin-2-ylcarbamoylamino)cyclohexyl]methyl]urea

1-pyridin-2-yl-3-[[(1R,5R)-1,3,3-trimethyl-5-(pyridin-2-ylcarbamoylamino)cyclohexyl]methyl]urea (PubChem CID 40518124) has the molecular formula C22H30N6O2 and a molecular weight of 410.52 g/mol. Its IUPAC name is 1-pyridin-2-yl-3-[[(1R,5R)-1,3,3-trimethyl-5-(pyridin-2-ylcarbamoylamino)cyclohexyl]methyl]urea.

Molecular Properties

Compound Name1-pyridin-2-yl-3-[[(1R,5R)-1,3,3-trimethyl-5-(pyridin-2-ylcarbamoylamino)cyclohexyl]methyl]urea
PubChem CID40518124
Molecular FormulaC22H30N6O2
Molecular Weight410.52 g/mol
Exact Mass410.24
IUPAC Name1-pyridin-2-yl-3-[[(1R,5R)-1,3,3-trimethyl-5-(pyridin-2-ylcarbamoylamino)cyclohexyl]methyl]urea
SMILESCC1(C)C[C@@H](NC(=O)Nc2ccccn2)C[C@](C)(CNC(=O)Nc2ccccn2)C1
InChIInChI=1S/C22H30N6O2/c1-21(2)12-16(26-20(30)28-18-9-5-7-11-24-18)13-22(3,14-21)15-25-19(29)27-17-8-4-6-10-23-17/h4-11,16H,12-15H2,1-3H3,(H2,23,25,27,29)(H2,24,26,28,30)/t16-,22+/m1/s1
InChIKeyAJYFGRVHDXSRST-ZHRRBRCNSA-N
XLogP4.00
TPSA108.04 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 54.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-pyridin-2-yl-3-[[(1R,5R)-1,3,3-trimethyl-5-(pyridin-2-ylcarbamoylamino)cyclohexyl]methyl]urea?
The IUPAC name of 1-pyridin-2-yl-3-[[(1R,5R)-1,3,3-trimethyl-5-(pyridin-2-ylcarbamoylamino)cyclohexyl]methyl]urea (CID 40518124) is 1-pyridin-2-yl-3-[[(1R,5R)-1,3,3-trimethyl-5-(pyridin-2-ylcarbamoylamino)cyclohexyl]methyl]urea.
What is the SMILES notation for 1-pyridin-2-yl-3-[[(1R,5R)-1,3,3-trimethyl-5-(pyridin-2-ylcarbamoylamino)cyclohexyl]methyl]urea?
The canonical SMILES for 1-pyridin-2-yl-3-[[(1R,5R)-1,3,3-trimethyl-5-(pyridin-2-ylcarbamoylamino)cyclohexyl]methyl]urea is CC1(C)C[C@@H](NC(=O)Nc2ccccn2)C[C@](C)(CNC(=O)Nc2ccccn2)C1.
What is the InChIKey of 1-pyridin-2-yl-3-[[(1R,5R)-1,3,3-trimethyl-5-(pyridin-2-ylcarbamoylamino)cyclohexyl]methyl]urea?
The InChIKey is AJYFGRVHDXSRST-ZHRRBRCNSA-N. The full InChI is InChI=1S/C22H30N6O2/c1-21(2)12-16(26-20(30)28-18-9-5-7-11-24-18)13-22(3,14-21)15-25-19(29)27-17-8-4-6-10-23-17/h4-11,16H,12-15H2,1-3H3,(H2,23,25,27,29)(H2,24,26,28,30)/t16-,22+/m1/s1.
What are the key properties of 1-pyridin-2-yl-3-[[(1R,5R)-1,3,3-trimethyl-5-(pyridin-2-ylcarbamoylamino)cyclohexyl]methyl]urea?
1-pyridin-2-yl-3-[[(1R,5R)-1,3,3-trimethyl-5-(pyridin-2-ylcarbamoylamino)cyclohexyl]methyl]urea has a molecular weight of 410.52 g/mol, XLogP of 4.00, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyridin-2-yl-3-[[(1R,5R)-1,3,3-trimethyl-5-(pyridin-2-ylcarbamoylamino)cyclohexyl]methyl]urea is sourced from PubChem (CID 40518124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).