4-[2-methyl-4-[[(1S,2S)-2-(4-methyl-2-pyridinyl)cyclopropyl]methoxy]pyrimidin-5-yl]cyclohexan-1-one

C21H25N3O2 — CID 118468025

IUPAC4-[2-methyl-4-[[(1S,2S)-2-(4-methyl-2-pyridinyl)cyclopropyl]methoxy]pyrimidin-5-yl]cyclohexan-1-one
SMILESCc1ccnc([C@H]2C[C@@H]2COc2nc(C)ncc2C2CCC(=O)CC2)c1
InChIInChI=1S/C21H25N3O2/c1-13-7-8-22-20(9-13)18-10-16(18)12-26-21-19(11-23-14(2)24-21)15-3-5-17(25)6-4-15/h7-9,11,15-16,18H,3-6,10,12H2,1-2H3/t16-,18+/m1/s1
InChIKeyFFUXAFMESHKQOP-AEFFLSMTSA-N
MW351.45 g/mol
LogP3.90
Rot. Bonds5

About 4-[2-methyl-4-[[(1S,2S)-2-(4-methyl-2-pyridinyl)cyclopropyl]methoxy]pyrimidin-5-yl]cyclohexan-1-one

4-[2-methyl-4-[[(1S,2S)-2-(4-methyl-2-pyridinyl)cyclopropyl]methoxy]pyrimidin-5-yl]cyclohexan-1-one (PubChem CID 118468025) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is 4-[2-methyl-4-[[(1S,2S)-2-(4-methyl-2-pyridinyl)cyclopropyl]methoxy]pyrimidin-5-yl]cyclohexan-1-one.

Molecular Properties

Compound Name4-[2-methyl-4-[[(1S,2S)-2-(4-methyl-2-pyridinyl)cyclopropyl]methoxy]pyrimidin-5-yl]cyclohexan-1-one
PubChem CID118468025
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name4-[2-methyl-4-[[(1S,2S)-2-(4-methyl-2-pyridinyl)cyclopropyl]methoxy]pyrimidin-5-yl]cyclohexan-1-one
SMILESCc1ccnc([C@H]2C[C@@H]2COc2nc(C)ncc2C2CCC(=O)CC2)c1
InChIInChI=1S/C21H25N3O2/c1-13-7-8-22-20(9-13)18-10-16(18)12-26-21-19(11-23-14(2)24-21)15-3-5-17(25)6-4-15/h7-9,11,15-16,18H,3-6,10,12H2,1-2H3/t16-,18+/m1/s1
InChIKeyFFUXAFMESHKQOP-AEFFLSMTSA-N
XLogP3.90
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-methyl-4-[[(1S,2S)-2-(4-methyl-2-pyridinyl)cyclopropyl]methoxy]pyrimidin-5-yl]cyclohexan-1-one?
The IUPAC name of 4-[2-methyl-4-[[(1S,2S)-2-(4-methyl-2-pyridinyl)cyclopropyl]methoxy]pyrimidin-5-yl]cyclohexan-1-one (CID 118468025) is 4-[2-methyl-4-[[(1S,2S)-2-(4-methyl-2-pyridinyl)cyclopropyl]methoxy]pyrimidin-5-yl]cyclohexan-1-one.
What is the SMILES notation for 4-[2-methyl-4-[[(1S,2S)-2-(4-methyl-2-pyridinyl)cyclopropyl]methoxy]pyrimidin-5-yl]cyclohexan-1-one?
The canonical SMILES for 4-[2-methyl-4-[[(1S,2S)-2-(4-methyl-2-pyridinyl)cyclopropyl]methoxy]pyrimidin-5-yl]cyclohexan-1-one is Cc1ccnc([C@H]2C[C@@H]2COc2nc(C)ncc2C2CCC(=O)CC2)c1.
What is the InChIKey of 4-[2-methyl-4-[[(1S,2S)-2-(4-methyl-2-pyridinyl)cyclopropyl]methoxy]pyrimidin-5-yl]cyclohexan-1-one?
The InChIKey is FFUXAFMESHKQOP-AEFFLSMTSA-N. The full InChI is InChI=1S/C21H25N3O2/c1-13-7-8-22-20(9-13)18-10-16(18)12-26-21-19(11-23-14(2)24-21)15-3-5-17(25)6-4-15/h7-9,11,15-16,18H,3-6,10,12H2,1-2H3/t16-,18+/m1/s1.
What are the key properties of 4-[2-methyl-4-[[(1S,2S)-2-(4-methyl-2-pyridinyl)cyclopropyl]methoxy]pyrimidin-5-yl]cyclohexan-1-one?
4-[2-methyl-4-[[(1S,2S)-2-(4-methyl-2-pyridinyl)cyclopropyl]methoxy]pyrimidin-5-yl]cyclohexan-1-one has a molecular weight of 351.45 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methyl-4-[[(1S,2S)-2-(4-methyl-2-pyridinyl)cyclopropyl]methoxy]pyrimidin-5-yl]cyclohexan-1-one is sourced from PubChem (CID 118468025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).