1-[(1R,2S)-2-[(4-ethyl-2-methylpyrimidin-5-yl)oxymethyl]-2-phenylcyclopropyl]-2-pyridin-2-ylethanone

C24H25N3O2 — CID 158322121

IUPAC1-[(1R,2S)-2-[(4-ethyl-2-methylpyrimidin-5-yl)oxymethyl]-2-phenylcyclopropyl]-2-pyridin-2-ylethanone
SMILESCCc1nc(C)ncc1OC[C@@]1(c2ccccc2)C[C@H]1C(=O)Cc1ccccn1
InChIInChI=1S/C24H25N3O2/c1-3-21-23(15-26-17(2)27-21)29-16-24(18-9-5-4-6-10-18)14-20(24)22(28)13-19-11-7-8-12-25-19/h4-12,15,20H,3,13-14,16H2,1-2H3/t20-,24+/m0/s1
InChIKeyGOZCGAAHWUCRQS-GBXCKJPGSA-N
MW387.48 g/mol
LogP3.89
Rot. Bonds8

About 1-[(1R,2S)-2-[(4-ethyl-2-methylpyrimidin-5-yl)oxymethyl]-2-phenylcyclopropyl]-2-pyridin-2-ylethanone

1-[(1R,2S)-2-[(4-ethyl-2-methylpyrimidin-5-yl)oxymethyl]-2-phenylcyclopropyl]-2-pyridin-2-ylethanone (PubChem CID 158322121) has the molecular formula C24H25N3O2 and a molecular weight of 387.48 g/mol. Its IUPAC name is 1-[(1R,2S)-2-[(4-ethyl-2-methylpyrimidin-5-yl)oxymethyl]-2-phenylcyclopropyl]-2-pyridin-2-ylethanone.

Molecular Properties

Compound Name1-[(1R,2S)-2-[(4-ethyl-2-methylpyrimidin-5-yl)oxymethyl]-2-phenylcyclopropyl]-2-pyridin-2-ylethanone
PubChem CID158322121
Molecular FormulaC24H25N3O2
Molecular Weight387.48 g/mol
Exact Mass387.19
IUPAC Name1-[(1R,2S)-2-[(4-ethyl-2-methylpyrimidin-5-yl)oxymethyl]-2-phenylcyclopropyl]-2-pyridin-2-ylethanone
SMILESCCc1nc(C)ncc1OC[C@@]1(c2ccccc2)C[C@H]1C(=O)Cc1ccccn1
InChIInChI=1S/C24H25N3O2/c1-3-21-23(15-26-17(2)27-21)29-16-24(18-9-5-4-6-10-18)14-20(24)22(28)13-19-11-7-8-12-25-19/h4-12,15,20H,3,13-14,16H2,1-2H3/t20-,24+/m0/s1
InChIKeyGOZCGAAHWUCRQS-GBXCKJPGSA-N
XLogP3.89
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S)-2-[(4-ethyl-2-methylpyrimidin-5-yl)oxymethyl]-2-phenylcyclopropyl]-2-pyridin-2-ylethanone?
The IUPAC name of 1-[(1R,2S)-2-[(4-ethyl-2-methylpyrimidin-5-yl)oxymethyl]-2-phenylcyclopropyl]-2-pyridin-2-ylethanone (CID 158322121) is 1-[(1R,2S)-2-[(4-ethyl-2-methylpyrimidin-5-yl)oxymethyl]-2-phenylcyclopropyl]-2-pyridin-2-ylethanone.
What is the SMILES notation for 1-[(1R,2S)-2-[(4-ethyl-2-methylpyrimidin-5-yl)oxymethyl]-2-phenylcyclopropyl]-2-pyridin-2-ylethanone?
The canonical SMILES for 1-[(1R,2S)-2-[(4-ethyl-2-methylpyrimidin-5-yl)oxymethyl]-2-phenylcyclopropyl]-2-pyridin-2-ylethanone is CCc1nc(C)ncc1OC[C@@]1(c2ccccc2)C[C@H]1C(=O)Cc1ccccn1.
What is the InChIKey of 1-[(1R,2S)-2-[(4-ethyl-2-methylpyrimidin-5-yl)oxymethyl]-2-phenylcyclopropyl]-2-pyridin-2-ylethanone?
The InChIKey is GOZCGAAHWUCRQS-GBXCKJPGSA-N. The full InChI is InChI=1S/C24H25N3O2/c1-3-21-23(15-26-17(2)27-21)29-16-24(18-9-5-4-6-10-18)14-20(24)22(28)13-19-11-7-8-12-25-19/h4-12,15,20H,3,13-14,16H2,1-2H3/t20-,24+/m0/s1.
What are the key properties of 1-[(1R,2S)-2-[(4-ethyl-2-methylpyrimidin-5-yl)oxymethyl]-2-phenylcyclopropyl]-2-pyridin-2-ylethanone?
1-[(1R,2S)-2-[(4-ethyl-2-methylpyrimidin-5-yl)oxymethyl]-2-phenylcyclopropyl]-2-pyridin-2-ylethanone has a molecular weight of 387.48 g/mol, XLogP of 3.89, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S)-2-[(4-ethyl-2-methylpyrimidin-5-yl)oxymethyl]-2-phenylcyclopropyl]-2-pyridin-2-ylethanone is sourced from PubChem (CID 158322121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).