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1-[4-(cyclohexylamino)-2-[[(6R)-5,6,7,8-tetrahydroisoquinolin-6-yl]methyl]pyrimidin-5-yl]ethanone

C22H28N4O — CID 158887877

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-[4-(cyclohexylamino)-2-[[(6R)-5,6,7,8-tetrahydroisoquinolin-6-yl]methyl]pyrimidin-5-yl]ethanone
SMILESCC(=O)c1cnc(C[C@@H]2CCc3cnccc3C2)nc1NC1CCCCC1
InChIInChI=1S/C22H28N4O/c1-15(27)20-14-24-21(26-22(20)25-19-5-3-2-4-6-19)12-16-7-8-18-13-23-10-9-17(18)11-16/h9-10,13-14,16,19H,2-8,11-12H2,1H3,(H,24,25,26)/t16-/m1/s1
InChIKeyJDVXKMMGTIKJQR-MRXNPFEDSA-N
MW364.49 g/mol
LogP4.17
Rot. Bonds5

About 1-[4-(cyclohexylamino)-2-[[(6R)-5,6,7,8-tetrahydroisoquinolin-6-yl]methyl]pyrimidin-5-yl]ethanone

1-[4-(cyclohexylamino)-2-[[(6R)-5,6,7,8-tetrahydroisoquinolin-6-yl]methyl]pyrimidin-5-yl]ethanone (PubChem CID 158887877) has the molecular formula C22H28N4O and a molecular weight of 364.49 g/mol. Its IUPAC name is 1-[4-(cyclohexylamino)-2-[[(6R)-5,6,7,8-tetrahydroisoquinolin-6-yl]methyl]pyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[4-(cyclohexylamino)-2-[[(6R)-5,6,7,8-tetrahydroisoquinolin-6-yl]methyl]pyrimidin-5-yl]ethanone
PubChem CID158887877
Molecular FormulaC22H28N4O
Molecular Weight364.49 g/mol
Exact Mass364.23
IUPAC Name1-[4-(cyclohexylamino)-2-[[(6R)-5,6,7,8-tetrahydroisoquinolin-6-yl]methyl]pyrimidin-5-yl]ethanone
SMILESCC(=O)c1cnc(C[C@@H]2CCc3cnccc3C2)nc1NC1CCCCC1
InChIInChI=1S/C22H28N4O/c1-15(27)20-14-24-21(26-22(20)25-19-5-3-2-4-6-19)12-16-7-8-18-13-23-10-9-17(18)11-16/h9-10,13-14,16,19H,2-8,11-12H2,1H3,(H,24,25,26)/t16-/m1/s1
InChIKeyJDVXKMMGTIKJQR-MRXNPFEDSA-N
XLogP4.17
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[4-(cyclohexylamino)-2-[[(6R)-5,6,7,8-tetrahydroisoquinolin-6-yl]methyl]pyrimidin-5-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyclohexylamino)-2-[[(6R)-5,6,7,8-tetrahydroisoquinolin-6-yl]methyl]pyrimidin-5-yl]ethanone?
The IUPAC name of 1-[4-(cyclohexylamino)-2-[[(6R)-5,6,7,8-tetrahydroisoquinolin-6-yl]methyl]pyrimidin-5-yl]ethanone (CID 158887877) is 1-[4-(cyclohexylamino)-2-[[(6R)-5,6,7,8-tetrahydroisoquinolin-6-yl]methyl]pyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[4-(cyclohexylamino)-2-[[(6R)-5,6,7,8-tetrahydroisoquinolin-6-yl]methyl]pyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[4-(cyclohexylamino)-2-[[(6R)-5,6,7,8-tetrahydroisoquinolin-6-yl]methyl]pyrimidin-5-yl]ethanone is CC(=O)c1cnc(C[C@@H]2CCc3cnccc3C2)nc1NC1CCCCC1.
What is the InChIKey of 1-[4-(cyclohexylamino)-2-[[(6R)-5,6,7,8-tetrahydroisoquinolin-6-yl]methyl]pyrimidin-5-yl]ethanone?
The InChIKey is JDVXKMMGTIKJQR-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H28N4O/c1-15(27)20-14-24-21(26-22(20)25-19-5-3-2-4-6-19)12-16-7-8-18-13-23-10-9-17(18)11-16/h9-10,13-14,16,19H,2-8,11-12H2,1H3,(H,24,25,26)/t16-/m1/s1.
What are the key properties of 1-[4-(cyclohexylamino)-2-[[(6R)-5,6,7,8-tetrahydroisoquinolin-6-yl]methyl]pyrimidin-5-yl]ethanone?
1-[4-(cyclohexylamino)-2-[[(6R)-5,6,7,8-tetrahydroisoquinolin-6-yl]methyl]pyrimidin-5-yl]ethanone has a molecular weight of 364.49 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyclohexylamino)-2-[[(6R)-5,6,7,8-tetrahydroisoquinolin-6-yl]methyl]pyrimidin-5-yl]ethanone is sourced from PubChem (CID 158887877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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