(1S,6R)-3-[(2-cyclohexylpyrimidin-5-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane

C18H28N4 — CID 50962767

IUPAC(1S,6R)-3-[(2-cyclohexylpyrimidin-5-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane
SMILESc1nc(C2CCCCC2)ncc1CN1CC[C@H]2CC[C@@H](C1)N2
InChIInChI=1S/C18H28N4/c1-2-4-15(5-3-1)18-19-10-14(11-20-18)12-22-9-8-16-6-7-17(13-22)21-16/h10-11,15-17,21H,1-9,12-13H2/t16-,17+/m1/s1
InChIKeyMCHYEXFLRUNGQQ-SJORKVTESA-N
MW300.45 g/mol
LogP2.85
Rot. Bonds3

About (1S,6R)-3-[(2-cyclohexylpyrimidin-5-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane

(1S,6R)-3-[(2-cyclohexylpyrimidin-5-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane (PubChem CID 50962767) has the molecular formula C18H28N4 and a molecular weight of 300.45 g/mol. Its IUPAC name is (1S,6R)-3-[(2-cyclohexylpyrimidin-5-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane.

Molecular Properties

Compound Name(1S,6R)-3-[(2-cyclohexylpyrimidin-5-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane
PubChem CID50962767
Molecular FormulaC18H28N4
Molecular Weight300.45 g/mol
Exact Mass300.23
IUPAC Name(1S,6R)-3-[(2-cyclohexylpyrimidin-5-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane
SMILESc1nc(C2CCCCC2)ncc1CN1CC[C@H]2CC[C@@H](C1)N2
InChIInChI=1S/C18H28N4/c1-2-4-15(5-3-1)18-19-10-14(11-20-18)12-22-9-8-16-6-7-17(13-22)21-16/h10-11,15-17,21H,1-9,12-13H2/t16-,17+/m1/s1
InChIKeyMCHYEXFLRUNGQQ-SJORKVTESA-N
XLogP2.85
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,6R)-3-[(2-cyclohexylpyrimidin-5-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane?
The IUPAC name of (1S,6R)-3-[(2-cyclohexylpyrimidin-5-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane (CID 50962767) is (1S,6R)-3-[(2-cyclohexylpyrimidin-5-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane.
What is the SMILES notation for (1S,6R)-3-[(2-cyclohexylpyrimidin-5-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane?
The canonical SMILES for (1S,6R)-3-[(2-cyclohexylpyrimidin-5-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane is c1nc(C2CCCCC2)ncc1CN1CC[C@H]2CC[C@@H](C1)N2.
What is the InChIKey of (1S,6R)-3-[(2-cyclohexylpyrimidin-5-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane?
The InChIKey is MCHYEXFLRUNGQQ-SJORKVTESA-N. The full InChI is InChI=1S/C18H28N4/c1-2-4-15(5-3-1)18-19-10-14(11-20-18)12-22-9-8-16-6-7-17(13-22)21-16/h10-11,15-17,21H,1-9,12-13H2/t16-,17+/m1/s1.
What are the key properties of (1S,6R)-3-[(2-cyclohexylpyrimidin-5-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane?
(1S,6R)-3-[(2-cyclohexylpyrimidin-5-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane has a molecular weight of 300.45 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-3-[(2-cyclohexylpyrimidin-5-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane is sourced from PubChem (CID 50962767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).