1-[4-(2-methylpropyl)-2-[[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]pyrimidin-5-yl]ethanone

C21H26N2O — CID 158350983

IUPAC1-[4-(2-methylpropyl)-2-[[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]pyrimidin-5-yl]ethanone
SMILESCC(=O)c1cnc(C[C@@H]2CCc3ccccc3C2)nc1CC(C)C
InChIInChI=1S/C21H26N2O/c1-14(2)10-20-19(15(3)24)13-22-21(23-20)12-16-8-9-17-6-4-5-7-18(17)11-16/h4-7,13-14,16H,8-12H2,1-3H3/t16-/m1/s1
InChIKeyGSHVMUAUJPNWMM-MRXNPFEDSA-N
MW322.45 g/mol
LogP4.23
Rot. Bonds5

About 1-[4-(2-methylpropyl)-2-[[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]pyrimidin-5-yl]ethanone

1-[4-(2-methylpropyl)-2-[[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]pyrimidin-5-yl]ethanone (PubChem CID 158350983) has the molecular formula C21H26N2O and a molecular weight of 322.45 g/mol. Its IUPAC name is 1-[4-(2-methylpropyl)-2-[[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]pyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[4-(2-methylpropyl)-2-[[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]pyrimidin-5-yl]ethanone
PubChem CID158350983
Molecular FormulaC21H26N2O
Molecular Weight322.45 g/mol
Exact Mass322.20
IUPAC Name1-[4-(2-methylpropyl)-2-[[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]pyrimidin-5-yl]ethanone
SMILESCC(=O)c1cnc(C[C@@H]2CCc3ccccc3C2)nc1CC(C)C
InChIInChI=1S/C21H26N2O/c1-14(2)10-20-19(15(3)24)13-22-21(23-20)12-16-8-9-17-6-4-5-7-18(17)11-16/h4-7,13-14,16H,8-12H2,1-3H3/t16-/m1/s1
InChIKeyGSHVMUAUJPNWMM-MRXNPFEDSA-N
XLogP4.23
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methylpropyl)-2-[[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]pyrimidin-5-yl]ethanone?
The IUPAC name of 1-[4-(2-methylpropyl)-2-[[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]pyrimidin-5-yl]ethanone (CID 158350983) is 1-[4-(2-methylpropyl)-2-[[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]pyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[4-(2-methylpropyl)-2-[[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]pyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[4-(2-methylpropyl)-2-[[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]pyrimidin-5-yl]ethanone is CC(=O)c1cnc(C[C@@H]2CCc3ccccc3C2)nc1CC(C)C.
What is the InChIKey of 1-[4-(2-methylpropyl)-2-[[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]pyrimidin-5-yl]ethanone?
The InChIKey is GSHVMUAUJPNWMM-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H26N2O/c1-14(2)10-20-19(15(3)24)13-22-21(23-20)12-16-8-9-17-6-4-5-7-18(17)11-16/h4-7,13-14,16H,8-12H2,1-3H3/t16-/m1/s1.
What are the key properties of 1-[4-(2-methylpropyl)-2-[[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]pyrimidin-5-yl]ethanone?
1-[4-(2-methylpropyl)-2-[[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]pyrimidin-5-yl]ethanone has a molecular weight of 322.45 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methylpropyl)-2-[[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]pyrimidin-5-yl]ethanone is sourced from PubChem (CID 158350983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).